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APOLLO-ZINC00057581

 MMsINC code: MMs00042238
Type: Neutral
Formula: C14H15NO4
SMILES:   O1c2cc(N(CC)CC)ccc2C=C(C(O)=O)C1=O
InChI:   InChI=1/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -3.35826  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428661  Sterimol/B1: 2.2313  Sterimol/B2: 2.47886  Sterimol/B3: 3.77904
  Sterimol/B4: 6.57067  Sterimol/L: 14.4993 
 
 Surface and Volume Properties
  Accessible surface: 473.638  Positive charged surface: 292.036  Negative charged surface: 181.602  Volume: 245.625
  Hydrophobic surface: 261.532  Hydrophilic surface: 212.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00042239
APOLLO-ZINC00057581