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ASINEX-ZINC00784593

 MMsINC code: MMs00163175
Type: Ionized
Formula: C14H22NO3+
SMILES:   O1CCCC1C[NH2+]Cc1cc(OC)ccc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-5-6-14(17-2)11(8-12)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)=41.3067 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: 0.0875214  Sterimol/B1: 2.45531  Sterimol/B2: 3.61231  Sterimol/B3: 4.22927
  Sterimol/B4: 7.6964  Sterimol/L: 15.4619 
 
 Surface and Volume Properties
  Accessible surface: 528.543  Positive charged surface: 449.56  Negative charged surface: 78.9823  Volume: 264.125
  Hydrophobic surface: 493.952  Hydrophilic surface: 34.591
 
 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:


MMs00163174
ASINEX-ZINC00784593