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NCID-ZINC01664062

 MMsINC code: MMs02300369
Type: Neutral
Formula: C12H18O
SMILES:   O(Cc1c(cc(cc1C)C)C)CC
InChI:   InChI=1/C12H18O/c1-5-13-8-12-10(3)6-9(2)7-11(12)4/h6-7H,5,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.25005  SlogP: 3.41476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103548  Sterimol/B1: 2.06477  Sterimol/B2: 4.29218  Sterimol/B3: 4.74636
  Sterimol/B4: 4.74762  Sterimol/L: 13.251 
 
 Surface and Volume Properties
  Accessible surface: 425.134  Positive charged surface: 290.642  Negative charged surface: 134.492  Volume: 206.75
  Hydrophobic surface: 391.669  Hydrophilic surface: 33.465
 
 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.