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NCID-ZINC01694720

 MMsINC code: MMs02325873
Type: Neutral
Formula: C9H18O2
SMILES:   O(CCC)C1CCCCC1O
InChI:   InChI=1/C9H18O2/c1-2-7-11-9-6-4-3-5-8(9)10/h8-10H,2-7H2,1H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.01554  SlogP: 1.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944864  Sterimol/B1: 3.06558  Sterimol/B2: 3.30927  Sterimol/B3: 3.67605
  Sterimol/B4: 3.88429  Sterimol/L: 12.5739 
 
 Surface and Volume Properties
  Accessible surface: 387.154  Positive charged surface: 308.477  Negative charged surface: 78.6767  Volume: 175.375
  Hydrophobic surface: 321.192  Hydrophilic surface: 65.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.