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IBS-ZINC02153586

 MMsINC code: MMs01796377
Type: Neutral
Formula: C20H23NO5
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C20H23NO5/c1-13(2)12-26-17-9-5-15(6-10-17)19(23)21-18(20(24)25)11-14-3-7-16(22)8-4-14/h3-10,13,18,22H,11-12H2,1-2H3,(H,21,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.7754  SlogP: 2.85267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776711  Sterimol/B1: 3.32916  Sterimol/B2: 4.76123  Sterimol/B3: 5.63458
  Sterimol/B4: 6.62247  Sterimol/L: 16.7106 
 
 Surface and Volume Properties
  Accessible surface: 643.167  Positive charged surface: 395.03  Negative charged surface: 248.137  Volume: 342.75
  Hydrophobic surface: 431.316  Hydrophilic surface: 211.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01796378
IBS-ZINC02153586