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ACROSORGANICS-ZINC01081421

 MMsINC code: MMs00008581
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)=15.1943 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: 0.085812  Sterimol/B1: 3.02301  Sterimol/B2: 3.0549  Sterimol/B3: 3.43539
  Sterimol/B4: 4.14328  Sterimol/L: 12.4984 
 
 Surface and Volume Properties
  Accessible surface: 384.41  Positive charged surface: 296.898  Negative charged surface: 87.5128  Volume: 176.125
  Hydrophobic surface: 296.715  Hydrophilic surface: 87.695
 
 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.