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PUBCHEM-ZINC06042077

 MMsINC code: MMs03508961
Type: Neutral
Formula: C21H35NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)N(CCCCCC)CCCCCC
InChI:   InChI=1/C21H35NO3/c1-3-5-7-9-13-22(14-10-8-6-4-2)20(23)18-16-11-12-17(15-16)19(18)21(24)25/h11-12,16-19H,3-10,13-15H2,1-2H3,(H,24,25)/t16-,17+,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=52.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -4.14688  SlogP: 4.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926803  Sterimol/B1: 2.26385  Sterimol/B2: 3.64286  Sterimol/B3: 4.81034
  Sterimol/B4: 10.8573  Sterimol/L: 17.8667 
 
 Surface and Volume Properties
  Accessible surface: 663.384  Positive charged surface: 509.358  Negative charged surface: 154.026  Volume: 377.25
  Hydrophobic surface: 516.188  Hydrophilic surface: 147.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03508962
PUBCHEM-ZINC06042077