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NCID-ZINC05351483

 MMsINC code: MMs02453999
Type: Neutral
Formula: C30H24O7
SMILES:   Oc1c2c(ccc1C1c3c(C(=O)c4c1cccc4O)c(O)cc(c3)C)cc1c(C(=O)CC(O)
(C1)C)c2O
InChI:   InChI=1/C30H24O7/c1-13-8-18-24(16-4-3-5-19(31)25(16)29(36)26(18)20(32)9-13)17-7-6-14-10-15-11-30(2,37)12-21(33)22(15)28(35)23(14)27(17)34/h3-10,24,31-32,34-35,37H,11-12H2,1-2H3/t24-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.515 g/mol  logS: -6.65695  SlogP: 4.57509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119663  Sterimol/B1: 2.18245  Sterimol/B2: 3.50065  Sterimol/B3: 5.07948
  Sterimol/B4: 11.3133  Sterimol/L: 17.3916 
 
 Surface and Volume Properties
  Accessible surface: 721.227  Positive charged surface: 431.933  Negative charged surface: 278.95  Volume: 446.875
  Hydrophobic surface: 471.413  Hydrophilic surface: 249.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.