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ASINEX-ZINC02900297

 MMsINC code: MMs00280623
Type: Neutral
Formula: C15H23NO4
SMILES:   O(C)c1cc(ccc1O)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C15H23NO4/c1-4-16(5-2)9-6-10-20-15(18)12-7-8-13(17)14(11-12)19-3/h7-8,11,17H,4-6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.20912  SlogP: 2.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329557  Sterimol/B1: 2.19575  Sterimol/B2: 2.36326  Sterimol/B3: 4.75427
  Sterimol/B4: 6.34466  Sterimol/L: 17.1268 
 
 Surface and Volume Properties
  Accessible surface: 577.863  Positive charged surface: 431.267  Negative charged surface: 146.596  Volume: 285
  Hydrophobic surface: 436.426  Hydrophilic surface: 141.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00280624
ASINEX-ZINC02900297