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CHEMBRIDGE-ZINC00398018

 MMsINC code: MMs00612081
Type: Neutral
Formula: C10H16O3
SMILES:   O=C1CCCCC1CCC(OC)=O
InChI:   InChI=1/C10H16O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h8H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.11975  SlogP: 1.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590246  Sterimol/B1: 2.90388  Sterimol/B2: 3.17056  Sterimol/B3: 3.73129
  Sterimol/B4: 3.99446  Sterimol/L: 13.6945 
 
 Surface and Volume Properties
  Accessible surface: 400.362  Positive charged surface: 306.244  Negative charged surface: 94.1183  Volume: 185.125
  Hydrophobic surface: 329.915  Hydrophilic surface: 70.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.