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NCID-ZINC04578624

 MMsINC code: MMs02391644
Type: Neutral
Formula: C10H16O2
SMILES:   O(C(=O)CC=1CCCCC=1)CC
InChI:   InChI=1/C10H16O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h6H,2-5,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.29327  SlogP: 2.44  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.084518  Sterimol/B1: 3.00098  Sterimol/B2: 3.56066  Sterimol/B3: 3.65526
  Sterimol/B4: 3.67182  Sterimol/L: 13.3665 
 
 Surface and Volume Properties
  Accessible surface: 399.473  Positive charged surface: 308.858  Negative charged surface: 90.6152  Volume: 183.125
  Hydrophobic surface: 332.358  Hydrophilic surface: 67.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.