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PUBCHEM-ZINC00371343

 MMsINC code: MMs02665670
Type: Neutral
Formula: C11H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC(C)C
InChI:   InChI=1/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.34483  SlogP: 1.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686129  Sterimol/B1: 2.66358  Sterimol/B2: 3.35031  Sterimol/B3: 3.56532
  Sterimol/B4: 6.32044  Sterimol/L: 12.3179 
 
 Surface and Volume Properties
  Accessible surface: 423.632  Positive charged surface: 292.945  Negative charged surface: 130.687  Volume: 209
  Hydrophobic surface: 252.491  Hydrophilic surface: 171.141
 
 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


MMs02665671
PUBCHEM-ZINC00371343