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CHEMDIV-ZINC04747752

 MMsINC code: MMs00946784
Type: Neutral
Formula: C19H19NO3
SMILES:   O(CCn1cc(c2c1cccc2)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.0173  SlogP: 4.30174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179546  Sterimol/B1: 2.10461  Sterimol/B2: 4.50389  Sterimol/B3: 6.26868
  Sterimol/B4: 7.65115  Sterimol/L: 15.2272 
 
 Surface and Volume Properties
  Accessible surface: 583.586  Positive charged surface: 345.704  Negative charged surface: 232.508  Volume: 309.25
  Hydrophobic surface: 478.025  Hydrophilic surface: 105.561
 
 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


MMs00946785
CHEMDIV-ZINC04747752