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ENAMINE-ZINC03204733

 MMsINC code: MMs01305477
Type: Ionized
Formula: C14H18NO5-
SMILES:   O(CC(=O)NC(C(C)C)C(=O)[O-])c1cc(OC)ccc1
InChI:   InChI=1/C14H19NO5/c1-9(2)13(14(17)18)15-12(16)8-20-11-6-4-5-10(7-11)19-3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.3 g/mol  logS: -2.64525  SlogP: -0.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503049  Sterimol/B1: 2.0525  Sterimol/B2: 3.42813  Sterimol/B3: 3.98465
  Sterimol/B4: 6.34733  Sterimol/L: 16.6932 
 
 Surface and Volume Properties
  Accessible surface: 535.853  Positive charged surface: 340.584  Negative charged surface: 195.268  Volume: 268.75
  Hydrophobic surface: 371.294  Hydrophilic surface: 164.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01305476
ENAMINE-ZINC03204733