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CHEMBRIDGE-ZINC04651508

 MMsINC code: MMs00774418
Type: Neutral
Formula: C16H25NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NC1CCCCC1)C
InChI:   InChI=1/C16H25NO3/c1-10-8-13(14(16(19)20)9-11(10)2)15(18)17-12-6-4-3-5-7-12/h12-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=29.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -1.82235  SlogP: 2.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184798  Sterimol/B1: 2.17175  Sterimol/B2: 3.42018  Sterimol/B3: 4.56488
  Sterimol/B4: 7.92008  Sterimol/L: 13.6968 
 
 Surface and Volume Properties
  Accessible surface: 509.824  Positive charged surface: 384.166  Negative charged surface: 125.658  Volume: 283.625
  Hydrophobic surface: 414.786  Hydrophilic surface: 95.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00774419
CHEMBRIDGE-ZINC04651508