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CHEMDIV-ZINC00179766

 MMsINC code: MMs00836019
Type: Neutral
Formula: C19H17NO3
SMILES:   O(c1cc2C3C(CC=C3)C(Nc2cc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C19H17NO3/c21-19(22)18-15-8-4-7-14(15)16-11-13(9-10-17(16)20-18)23-12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8H2,(H,21,22)/t14-,15+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -3.63123  SlogP: 4.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961594  Sterimol/B1: 3.03517  Sterimol/B2: 3.42354  Sterimol/B3: 4.78594
  Sterimol/B4: 5.38471  Sterimol/L: 15.8692 
 
 Surface and Volume Properties
  Accessible surface: 531.497  Positive charged surface: 330.597  Negative charged surface: 200.9  Volume: 290
  Hydrophobic surface: 416.502  Hydrophilic surface: 114.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00836020
CHEMDIV-ZINC00179766