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NCID-ZINC00391002

 MMsINC code: MMs02214717
Type: Neutral
Formula: C10H18O3
SMILES:   OC1(CCCCC1)CC(OCC)=O
InChI:   InChI=1/C10H18O3/c1-2-13-9(11)8-10(12)6-4-3-5-7-10/h12H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.47644  SlogP: 1.6348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795558  Sterimol/B1: 2.64835  Sterimol/B2: 3.65929  Sterimol/B3: 3.80108
  Sterimol/B4: 4.07149  Sterimol/L: 13.4823 
 
 Surface and Volume Properties
  Accessible surface: 407.709  Positive charged surface: 315.699  Negative charged surface: 92.0101  Volume: 193.625
  Hydrophobic surface: 326.685  Hydrophilic surface: 81.024
 
 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.