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NCID-ZINC05464428

 MMsINC code: MMs02464685
Type: Neutral
Formula: C14H25NO
SMILES:   OC1CC\C=C\CC\C=C\CCC1N(C)C
InChI:   InChI=1/C14H25NO/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h5-8,13-14,16H,3-4,9-12H2,1-2H3/b7-5+,8-6+/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=527.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.36 g/mol  logS: -1.00449  SlogP: 2.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495403  Sterimol/B1: 2.27468  Sterimol/B2: 3.43034  Sterimol/B3: 5.40921
  Sterimol/B4: 5.99509  Sterimol/L: 10.242 
 
 Surface and Volume Properties
  Accessible surface: 401.032  Positive charged surface: 318.577  Negative charged surface: 82.4557  Volume: 238.625
  Hydrophobic surface: 352.939  Hydrophilic surface: 48.093
 
 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


MMs02464686
NCID-ZINC05464428