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CHEMBRIDGE-ZINC00049408

 MMsINC code: MMs00584962
Type: Ionized
Formula: C18H18NO3-
SMILES:   O=C(NCC(C)C)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H19NO3/c1-12(2)11-19-17(20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)18(21)22/h3-10,12H,11H2,1-2H3,(H,19,20)(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.346 g/mol  logS: -4.91799  SlogP: 2.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198602  Sterimol/B1: 3.88758  Sterimol/B2: 5.20395  Sterimol/B3: 5.81624
  Sterimol/B4: 6.32939  Sterimol/L: 12.4841 
 
 Surface and Volume Properties
  Accessible surface: 529.299  Positive charged surface: 305.962  Negative charged surface: 223.049  Volume: 294.25
  Hydrophobic surface: 413.4  Hydrophilic surface: 115.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00584961
CHEMBRIDGE-ZINC00049408