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ASINEX-ZINC04140548

 MMsINC code: MMs00310166
Type: Ionized
Formula: C21H18NO3-
SMILES:   O=C(C)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H19NO3/c1-12(23)15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)13-5-7-14(8-6-13)21(24)25/h2-3,5-11,16-17,20,22H,4H2,1H3,(H,24,25)/p-1/t16-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.379 g/mol  logS: -4.1627  SlogP: 3.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124871  Sterimol/B1: 3.3981  Sterimol/B2: 3.66372  Sterimol/B3: 4.21028
  Sterimol/B4: 8.23861  Sterimol/L: 16.6221 
 
 Surface and Volume Properties
  Accessible surface: 573.238  Positive charged surface: 313.288  Negative charged surface: 259.95  Volume: 322.625
  Hydrophobic surface: 390.767  Hydrophilic surface: 182.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00310165
ASINEX-ZINC04140548