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NCID-ZINC01668231

 MMsINC code: MMs02304340
Type: Neutral
Formula: C9H12O3
SMILES:   o1cccc1COC(=O)CCC
InChI:   InChI=1/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.24253  SlogP: 2.3893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597595  Sterimol/B1: 2.19596  Sterimol/B2: 3.05987  Sterimol/B3: 3.35781
  Sterimol/B4: 4.07972  Sterimol/L: 13.9068 
 
 Surface and Volume Properties
  Accessible surface: 395.975  Positive charged surface: 244.217  Negative charged surface: 151.758  Volume: 167.625
  Hydrophobic surface: 316.541  Hydrophilic surface: 79.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.