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PUBCHEM-ZINC02011419

 MMsINC code: MMs02849475
Type: Neutral
Formula: C9H18O2
SMILES:   O1CC(O)CC1(CC(C)C)C
InChI:   InChI=1/C9H18O2/c1-7(2)4-9(3)5-8(10)6-11-9/h7-8,10H,4-6H2,1-3H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.76788  SlogP: 1.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256647  Sterimol/B1: 2.18857  Sterimol/B2: 2.39804  Sterimol/B3: 4.55789
  Sterimol/B4: 5.15542  Sterimol/L: 10.8059 
 
 Surface and Volume Properties
  Accessible surface: 366.479  Positive charged surface: 285.301  Negative charged surface: 81.1784  Volume: 173.875
  Hydrophobic surface: 263.705  Hydrophilic surface: 102.774
 
 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.