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ASINEX-ZINC04476037

 MMsINC code: MMs00339715
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(C)c1cc(ccc1OC)C([NH2+]CCO)C
InChI:   InChI=1/C12H19NO3/c1-9(13-6-7-14)10-4-5-11(15-2)12(8-10)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.32642  SlogP: 0.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135138  Sterimol/B1: 2.30605  Sterimol/B2: 4.04736  Sterimol/B3: 5.35724
  Sterimol/B4: 6.00342  Sterimol/L: 14.0332 
 
 Surface and Volume Properties
  Accessible surface: 485.545  Positive charged surface: 409.244  Negative charged surface: 76.3015  Volume: 236.5
  Hydrophobic surface: 388.66  Hydrophilic surface: 96.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00339714
ASINEX-ZINC04476037