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CHEMBRIDGE-ZINC02769959

 MMsINC code: MMs00716065
Type: Ionized
Formula: C16H22NO3-
SMILES:   O=C(NC(C)c1ccc(cc1)C(CC)C)CCC(=O)[O-]
InChI:   InChI=1/C16H23NO3/c1-4-11(2)13-5-7-14(8-6-13)12(3)17-15(18)9-10-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -3.89793  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621754  Sterimol/B1: 2.7498  Sterimol/B2: 3.43502  Sterimol/B3: 3.8604
  Sterimol/B4: 7.18046  Sterimol/L: 17.3759 
 
 Surface and Volume Properties
  Accessible surface: 563.57  Positive charged surface: 355.969  Negative charged surface: 207.601  Volume: 286.625
  Hydrophobic surface: 368.745  Hydrophilic surface: 194.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00716064
CHEMBRIDGE-ZINC02769959