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NCID-ZINC01736295

 MMsINC code: MMs02357885
Type: Neutral
Formula: C17H28N2O3
SMILES:   OC(=O)C1(NC(=O)C(N)CC(C)C)C2CC3CC1CC(C2)C3
InChI:   InChI=1/C17H28N2O3/c1-9(2)3-14(18)15(20)19-17(16(21)22)12-5-10-4-11(7-12)8-13(17)6-10/h9-14H,3-8,18H2,1-2H3,(H,19,20)(H,21,22)/t10-,11+,12-,13+,14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4462 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: 0.150377  Sterimol/B1: 2.80651  Sterimol/B2: 3.0208  Sterimol/B3: 5.08541
  Sterimol/B4: 6.57779  Sterimol/L: 14.6601 
 
 Surface and Volume Properties
  Accessible surface: 526.959  Positive charged surface: 397.523  Negative charged surface: 129.437  Volume: 303.625
  Hydrophobic surface: 361.676  Hydrophilic surface: 165.283
 
 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: no related molecules available.