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ASINEX-ZINC00268567

 MMsINC code: MMs00103887
Type: Ionized
Formula: C14H22NO3+
SMILES:   O1CCCC1C[NH2+]Cc1ccc(OC)cc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-6-5-11(14(8-12)17-2)9-15-10-13-4-3-7-18-13/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -1.89677  SlogP: 1.2126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088027  Sterimol/B1: 3.04044  Sterimol/B2: 3.3023  Sterimol/B3: 4.82243
  Sterimol/B4: 6.19699  Sterimol/L: 16.3951 
 
 Surface and Volume Properties
  Accessible surface: 526.592  Positive charged surface: 447.51  Negative charged surface: 79.082  Volume: 261.125
  Hydrophobic surface: 491.639  Hydrophilic surface: 34.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00103886
ASINEX-ZINC00268567