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PUBCHEM-ZINC02525988

 MMsINC code: MMs02893599
Type: Neutral
Formula: C19H17NO3
SMILES:   O(C)c1cc(ccc1)-c1nc2c(cccc2CC)c(c1)C(O)=O
InChI:   InChI=1/C19H17NO3/c1-3-12-6-5-9-15-16(19(21)22)11-17(20-18(12)15)13-7-4-8-14(10-13)23-2/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -5.06407  SlogP: 4.17097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254842  Sterimol/B1: 2.04145  Sterimol/B2: 2.38842  Sterimol/B3: 3.56774
  Sterimol/B4: 9.94877  Sterimol/L: 14.9724 
 
 Surface and Volume Properties
  Accessible surface: 553.584  Positive charged surface: 337.587  Negative charged surface: 204.497  Volume: 297.625
  Hydrophobic surface: 417.355  Hydrophilic surface: 136.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02893600
PUBCHEM-ZINC02525988