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PUBCHEM-ZINC06583057

 MMsINC code: MMs03808542
Type: Neutral
Formula: C21H19NO6
SMILES:   O(C(=O)CCN)C1c2c(CCC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
InChI:   InChI=1/C21H19NO6/c22-9-8-14(23)28-13-7-3-6-12-15(13)21(27)17-16(20(12)26)18(24)10-4-1-2-5-11(10)19(17)25/h1-2,4-5,13,26-27H,3,6-9,22H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -3.70352  SlogP: 2.23807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284128  Sterimol/B1: 2.99709  Sterimol/B2: 3.14988  Sterimol/B3: 3.56471
  Sterimol/B4: 7.69202  Sterimol/L: 17.4688 
 
 Surface and Volume Properties
  Accessible surface: 607.365  Positive charged surface: 408.928  Negative charged surface: 198.436  Volume: 340.25
  Hydrophobic surface: 394.97  Hydrophilic surface: 212.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03808543
PUBCHEM-ZINC06583057