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PUBCHEM-ZINC00064873

 MMsINC code: MMs02631200
Type: Neutral
Formula: C21H17NO3
SMILES:   O=C1CCCc2n(c(cc12)-c1ccccc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H17NO3/c23-20-11-5-10-18-17(20)13-19(14-6-2-1-3-7-14)22(18)16-9-4-8-15(12-16)21(24)25/h1-4,6-9,12-13H,5,10-11H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -4.63594  SlogP: 4.36147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134295  Sterimol/B1: 3.19717  Sterimol/B2: 3.5772  Sterimol/B3: 4.81647
  Sterimol/B4: 8.38464  Sterimol/L: 13.3053 
 
 Surface and Volume Properties
  Accessible surface: 560.934  Positive charged surface: 320.199  Negative charged surface: 240.736  Volume: 315.5
  Hydrophobic surface: 417.059  Hydrophilic surface: 143.875
 
 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


MMs02631201
PUBCHEM-ZINC00064873