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NCID-ZINC01641682

 MMsINC code: MMs02283677
Type: Neutral
Formula: C9H16O3
SMILES:   OC1(CCCCC1)CC(OC)=O
InChI:   InChI=1/C9H16O3/c1-12-8(10)7-9(11)5-3-2-4-6-9/h11H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.14923  SlogP: 1.2447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110795  Sterimol/B1: 3.07563  Sterimol/B2: 3.29793  Sterimol/B3: 3.74801
  Sterimol/B4: 4.13391  Sterimol/L: 12.2679 
 
 Surface and Volume Properties
  Accessible surface: 374.511  Positive charged surface: 300.59  Negative charged surface: 73.9211  Volume: 173.5
  Hydrophobic surface: 313.833  Hydrophilic surface: 60.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.