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PUBCHEM-ZINC02136747

 MMsINC code: MMs02875612
Type: Neutral
Formula: C16H17NO3
SMILES:   O(Cc1ccc(cc1)-c1ccc(cc1)CC(O)=O)CN
InChI:   InChI=1/C16H17NO3/c17-11-20-10-13-3-7-15(8-4-13)14-5-1-12(2-6-14)9-16(18)19/h1-8H,9-11,17H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -3.35519  SlogP: 2.67987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355182  Sterimol/B1: 2.48006  Sterimol/B2: 2.6488  Sterimol/B3: 3.94462
  Sterimol/B4: 4.80982  Sterimol/L: 18.3874 
 
 Surface and Volume Properties
  Accessible surface: 533.985  Positive charged surface: 335.118  Negative charged surface: 187.796  Volume: 266.5
  Hydrophobic surface: 344.824  Hydrophilic surface: 189.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02875613
PUBCHEM-ZINC02136747