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AURORAFEINCHEMIE-ZINC05532604

 MMsINC code: MMs00476115
Type: Ionized
Formula: C19H26NO3-
SMILES:   O=C(N(Cc1ccccc1)CCCC)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C19H27NO3/c1-2-3-13-20(14-15-9-5-4-6-10-15)18(21)16-11-7-8-12-17(16)19(22)23/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3,(H,22,23)/p-1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -3.82129  SlogP: 2.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120599  Sterimol/B1: 2.23601  Sterimol/B2: 3.21373  Sterimol/B3: 3.97602
  Sterimol/B4: 10.3914  Sterimol/L: 14.2161 
 
 Surface and Volume Properties
  Accessible surface: 572.193  Positive charged surface: 377.502  Negative charged surface: 194.691  Volume: 331.5
  Hydrophobic surface: 466.774  Hydrophilic surface: 105.419
 
 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:


MMs00476114
AURORAFEINCHEMIE-ZINC05532604