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PUBCHEM-ZINC03756839

 MMsINC code: MMs03071455
Type: Ionized
Formula: C21H20NO3-
SMILES:   O(C)c1cc(C)c(cc1)-c1nc2c(cccc2C(C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C21H21NO3/c1-12(2)15-6-5-7-17-18(21(23)24)11-19(22-20(15)17)16-9-8-14(25-4)10-13(16)3/h5-12H,1-4H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.395 g/mol  logS: -6.31366  SlogP: 3.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101073  Sterimol/B1: 2.256  Sterimol/B2: 4.09482  Sterimol/B3: 6.04702
  Sterimol/B4: 7.88181  Sterimol/L: 16.2283 
 
 Surface and Volume Properties
  Accessible surface: 583.902  Positive charged surface: 351.204  Negative charged surface: 225.244  Volume: 334.25
  Hydrophobic surface: 452.044  Hydrophilic surface: 131.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03071454
PUBCHEM-ZINC03756839