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PUBCHEM-ZINC05716619

 MMsINC code: MMs03357007
Type: Neutral
Formula: C17H28N2O3
SMILES:   OC(=O)C(NC(=O)C1(N)C2CC3CC1CC(C2)C3)CC(C)C
InChI:   InChI=1/C17H28N2O3/c1-9(2)3-14(15(20)21)19-16(22)17(18)12-5-10-4-11(7-12)8-13(17)6-10/h9-14H,3-8,18H2,1-2H3,(H,19,22)(H,20,21)/t10-,11+,12-,13+,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=85.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -3.71077  SlogP: 1.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166387  Sterimol/B1: 2.76779  Sterimol/B2: 2.90501  Sterimol/B3: 5.16236
  Sterimol/B4: 6.88461  Sterimol/L: 13.3126 
 
 Surface and Volume Properties
  Accessible surface: 519.87  Positive charged surface: 379.663  Negative charged surface: 140.207  Volume: 302.875
  Hydrophobic surface: 349.253  Hydrophilic surface: 170.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03357008
PUBCHEM-ZINC05716619