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CHEMDIV-ZINC06721552

 MMsINC code: MMs01001174
Type: Neutral
Formula: C19H19NO3
SMILES:   O(CCn1cc(c2c1cccc2)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H19NO3/c1-13-7-8-15(11-14(13)2)23-10-9-20-12-17(19(21)22)16-5-3-4-6-18(16)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)=63.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.33075  SlogP: 4.30174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869121  Sterimol/B1: 2.39576  Sterimol/B2: 5.39693  Sterimol/B3: 5.45158
  Sterimol/B4: 5.5577  Sterimol/L: 16.2652 
 
 Surface and Volume Properties
  Accessible surface: 582.722  Positive charged surface: 338.211  Negative charged surface: 238.535  Volume: 308.125
  Hydrophobic surface: 468.236  Hydrophilic surface: 114.486
 
 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


MMs01001175
CHEMDIV-ZINC06721552