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NCID-ZINC01683516

 MMsINC code: MMs02317131
Type: Neutral
Formula: C9H16O3
SMILES:   OC1(CCCCC1)C(OCC)=O
InChI:   InChI=1/C9H16O3/c1-2-12-8(10)9(11)6-4-3-5-7-9/h11H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.59452  SlogP: 1.2447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101165  Sterimol/B1: 3.06777  Sterimol/B2: 3.32842  Sterimol/B3: 3.43975
  Sterimol/B4: 4.11489  Sterimol/L: 12.6418 
 
 Surface and Volume Properties
  Accessible surface: 383.641  Positive charged surface: 289.703  Negative charged surface: 93.9388  Volume: 175.125
  Hydrophobic surface: 301.328  Hydrophilic surface: 82.313
 
 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.