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KEYORGANICS-ZINC01394495

 MMsINC code: MMs02102135
Type: Ionized
Formula: C17H20NO3-
SMILES:   O=C1N(C(C(C1)C(=O)[O-])c1ccccc1)C1CCCCC1
InChI:   InChI=1/C17H21NO3/c19-15-11-14(17(20)21)16(12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,20,21)/p-1/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.93969  SlogP: 1.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22848  Sterimol/B1: 2.3751  Sterimol/B2: 3.77999  Sterimol/B3: 4.00093
  Sterimol/B4: 8.90557  Sterimol/L: 12.0063 
 
 Surface and Volume Properties
  Accessible surface: 504.503  Positive charged surface: 309.455  Negative charged surface: 195.048  Volume: 282.125
  Hydrophobic surface: 400.547  Hydrophilic surface: 103.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02102134
KEYORGANICS-ZINC01394495