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IFLAB-ZINC03864766

 MMsINC code: MMs02005484
Type: Neutral
Formula: C13H20O
SMILES:   O=C(CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H20O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3/t9-,10+,11-,13-

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Potential Energy
Epot(MMFF94)=35.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.52889  SlogP: 3.1819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253383  Sterimol/B1: 3.62453  Sterimol/B2: 3.62465  Sterimol/B3: 3.62538
  Sterimol/B4: 4.1328  Sterimol/L: 11.3051 
 
 Surface and Volume Properties
  Accessible surface: 384.311  Positive charged surface: 299.965  Negative charged surface: 84.3467  Volume: 204.25
  Hydrophobic surface: 339.672  Hydrophilic surface: 44.639
 
 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.