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AURORAFEINCHEMIE-ZINC05563046

 MMsINC code: MMs00476210
Type: Ionized
Formula: C23H26NO3-
SMILES:   O=C(N(Cc1ccccc1)CCc1ccccc1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C23H27NO3/c25-22(20-13-7-8-14-21(20)23(26)27)24(17-19-11-5-2-6-12-19)16-15-18-9-3-1-4-10-18/h1-6,9-12,20-21H,7-8,13-17H2,(H,26,27)/p-1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -4.60646  SlogP: 3.08057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144855  Sterimol/B1: 2.94185  Sterimol/B2: 2.95359  Sterimol/B3: 5.00881
  Sterimol/B4: 10.1604  Sterimol/L: 14.2407 
 
 Surface and Volume Properties
  Accessible surface: 626.008  Positive charged surface: 379.773  Negative charged surface: 246.235  Volume: 373.75
  Hydrophobic surface: 539.755  Hydrophilic surface: 86.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00476209
AURORAFEINCHEMIE-ZINC05563046