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PUBCHEM-ZINC02127789

 MMsINC code: MMs02874259
Type: Neutral
Formula: C16H17NO3
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)CC(O)=O)CN
InChI:   InChI=1/C16H17NO3/c17-11-20-10-12-4-6-14(7-5-12)15-3-1-2-13(8-15)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)=52.8797 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: 0.0271603  Sterimol/B1: 2.51308  Sterimol/B2: 2.96167  Sterimol/B3: 3.39667
  Sterimol/B4: 6.67123  Sterimol/L: 17.2008 
 
 Surface and Volume Properties
  Accessible surface: 535.425  Positive charged surface: 332.38  Negative charged surface: 191.973  Volume: 266.125
  Hydrophobic surface: 346.555  Hydrophilic surface: 188.87
 
 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


MMs02874260
PUBCHEM-ZINC02127789