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AURORAFEINCHEMIE-ZINC03399052

 MMsINC code: MMs00456185
Type: Ionized
Formula: C15H18NO4-
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-6-11-4-7-12(20-3)8-5-11/h4-10,14H,1-3H3,(H,16,17)(H,18,19)/p-1/b9-6+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -3.07425  SlogP: 0.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610283  Sterimol/B1: 2.3488  Sterimol/B2: 3.43128  Sterimol/B3: 4.73633
  Sterimol/B4: 5.69003  Sterimol/L: 16.9448 
 
 Surface and Volume Properties
  Accessible surface: 536.928  Positive charged surface: 327.587  Negative charged surface: 209.341  Volume: 277.125
  Hydrophobic surface: 381.937  Hydrophilic surface: 154.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00456184
AURORAFEINCHEMIE-ZINC03399052