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CHEMDIV-ZINC02286088

 MMsINC code: MMs00873058
Type: Neutral
Formula: C23H21NO3
SMILES:   O(C)c1c2c(c3n(c(C)c(c3c1)C(O)=O)-c1ccc(cc1C)C)cccc2
InChI:   InChI=1/C23H21NO3/c1-13-9-10-19(14(2)11-13)24-15(3)21(23(25)26)18-12-20(27-4)16-7-5-6-8-17(16)22(18)24/h5-12H,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -6.23809  SlogP: 5.41576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109306  Sterimol/B1: 3.5575  Sterimol/B2: 4.88436  Sterimol/B3: 5.96438
  Sterimol/B4: 6.7905  Sterimol/L: 15.8286 
 
 Surface and Volume Properties
  Accessible surface: 608.578  Positive charged surface: 368.93  Negative charged surface: 226.176  Volume: 354.125
  Hydrophobic surface: 514.229  Hydrophilic surface: 94.349
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00873059
CHEMDIV-ZINC02286088