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NCID-ZINC05328558

 MMsINC code: MMs02451616
Type: Neutral
Formula: C12H18O2
SMILES:   OC(=O)\C=C\C1C(CCC=C1C)(C)C
InChI:   InChI=1/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h5-7,10H,4,8H2,1-3H3,(H,13,14)/b7-6+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=37.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -3.40344  SlogP: 3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186676  Sterimol/B1: 2.35208  Sterimol/B2: 3.00283  Sterimol/B3: 3.61546
  Sterimol/B4: 7.33083  Sterimol/L: 12.3077 
 
 Surface and Volume Properties
  Accessible surface: 409.094  Positive charged surface: 268.629  Negative charged surface: 140.465  Volume: 209
  Hydrophobic surface: 260.762  Hydrophilic surface: 148.332
 
 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


MMs02451617
NCID-ZINC05328558