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NCID-ZINC05663815

 MMsINC code: MMs02484643
Type: Neutral
Formula: C21H23NO7
SMILES:   O(CC(O)CN(CCO)CCO)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C21H23NO7/c23-9-7-22(8-10-24)11-13(25)12-29-17-6-2-4-15-19(17)21(28)18-14(20(15)27)3-1-5-16(18)26/h1-6,13,23-26H,7-12H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -2.8637  SlogP: 0.1939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545377  Sterimol/B1: 3.39839  Sterimol/B2: 3.65909  Sterimol/B3: 4.70817
  Sterimol/B4: 8.32379  Sterimol/L: 17.3119 
 
 Surface and Volume Properties
  Accessible surface: 661.2  Positive charged surface: 467.063  Negative charged surface: 194.137  Volume: 366
  Hydrophobic surface: 437.04  Hydrophilic surface: 224.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02484644
NCID-ZINC05663815