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ASINEX-ZINC00398289

 MMsINC code: MMs00128241
Type: Neutral
Formula: C13H17NO4
SMILES:   o1cccc1CNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C13H17NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h3-4,7,10-11H,1-2,5-6,8H2,(H,14,15)(H,16,17)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.3742  SlogP: 2.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974526  Sterimol/B1: 3.27975  Sterimol/B2: 3.48479  Sterimol/B3: 4.10563
  Sterimol/B4: 5.3036  Sterimol/L: 13.4349 
 
 Surface and Volume Properties
  Accessible surface: 466.462  Positive charged surface: 295.824  Negative charged surface: 170.638  Volume: 237.125
  Hydrophobic surface: 345.376  Hydrophilic surface: 121.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00128242
ASINEX-ZINC00398289