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ACROSORGANICS-ZINC01081419

 MMsINC code: MMs00008580
Type: Neutral
Formula: C9H16O3
SMILES:   OC1CCCCC1C(OCC)=O
InChI:   InChI=1/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.14923  SlogP: 1.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724022  Sterimol/B1: 2.69759  Sterimol/B2: 3.10036  Sterimol/B3: 3.61999
  Sterimol/B4: 4.96509  Sterimol/L: 12.4951 
 
 Surface and Volume Properties
  Accessible surface: 387.799  Positive charged surface: 296.013  Negative charged surface: 91.7856  Volume: 175.5
  Hydrophobic surface: 292.879  Hydrophilic surface: 94.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.