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PUBCHEM-ZINC00461554

 MMsINC code: MMs02687299
Type: Ionized
Formula: C14H18NO3-
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)CCC(=O)[O-]
InChI:   InChI=1/C14H19NO3/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.62668  SlogP: 1.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443613  Sterimol/B1: 2.48044  Sterimol/B2: 3.30968  Sterimol/B3: 4.2244
  Sterimol/B4: 4.97884  Sterimol/L: 17.6716 
 
 Surface and Volume Properties
  Accessible surface: 509.562  Positive charged surface: 312.527  Negative charged surface: 197.035  Volume: 252.125
  Hydrophobic surface: 330.043  Hydrophilic surface: 179.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02687298
PUBCHEM-ZINC00461554