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VITASM-ZINC04675708

 MMsINC code: MMs03955105
Type: Neutral
Formula: C17H15NO3
SMILES:   O(c1cc(ccc1)C)c1cc2cc(n(c2cc1)C)C(O)=O
InChI:   InChI=1/C17H15NO3/c1-11-4-3-5-13(8-11)21-14-6-7-15-12(9-14)10-16(17(19)20)18(15)2/h3-10H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -3.94774  SlogP: 4.33642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639537  Sterimol/B1: 3.13233  Sterimol/B2: 4.19747  Sterimol/B3: 4.50798
  Sterimol/B4: 4.55079  Sterimol/L: 16.7227 
 
 Surface and Volume Properties
  Accessible surface: 525.85  Positive charged surface: 313.632  Negative charged surface: 206.61  Volume: 271.375
  Hydrophobic surface: 427.692  Hydrophilic surface: 98.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03955106
VITASM-ZINC04675708