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NCID-ZINC05552010

 MMsINC code: MMs02474494
Type: Neutral
Formula: C27H25NO11
SMILES:   O(C(=O)CC(N)C)C1=C2C(O)(C(=O)C=C1OC)C(=O)c1c(cc3c(c(C)c(C(OC
)=O)c(OC)c3)c1O)C2=O
InChI:   InChI=1/C27H25NO11/c1-10(28)6-17(30)39-24-15(37-4)9-16(29)27(35)21(24)22(31)13-7-12-8-14(36-3)19(26(34)38-5)11(2)18(12)23(32)20(13)25(27)33/h7-10,32,35H,6,28H2,1-5H3/t10-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.493 g/mol  logS: -6.23347  SlogP: 1.40672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0819742  Sterimol/B1: 3.60937  Sterimol/B2: 4.3877  Sterimol/B3: 5.30167
  Sterimol/B4: 8.77192  Sterimol/L: 19.2745 
 
 Surface and Volume Properties
  Accessible surface: 793.643  Positive charged surface: 539.64  Negative charged surface: 242.537  Volume: 463.625
  Hydrophobic surface: 525.178  Hydrophilic surface: 268.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02474495
NCID-ZINC05552010