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ACROSORGANICS-ZINC01081275

 MMsINC code: MMs00008523
Type: Neutral
Formula: C13H20O
SMILES:   O=C(\C=C\C1C(CCC=C1C)(C)C)C
InChI:   InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.74631  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193852  Sterimol/B1: 2.30204  Sterimol/B2: 3.13846  Sterimol/B3: 4.31487
  Sterimol/B4: 7.4127  Sterimol/L: 11.9259 
 
 Surface and Volume Properties
  Accessible surface: 428.754  Positive charged surface: 285.325  Negative charged surface: 143.428  Volume: 220
  Hydrophobic surface: 342.751  Hydrophilic surface: 86.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.