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NCID-ZINC01589731

 MMsINC code: MMs02244928
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CCC(C)C1CCCC1
InChI:   InChI=1/C10H18O2/c1-8(6-7-10(11)12)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.30001  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847239  Sterimol/B1: 2.11264  Sterimol/B2: 2.7855  Sterimol/B3: 3.16702
  Sterimol/B4: 5.69923  Sterimol/L: 12.7985 
 
 Surface and Volume Properties
  Accessible surface: 387.735  Positive charged surface: 284.238  Negative charged surface: 103.497  Volume: 186
  Hydrophobic surface: 270.917  Hydrophilic surface: 116.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02244929
NCID-ZINC01589731