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ASINEX-ZINC03121264

 MMsINC code: MMs00286328
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(CC(O)C[NH2+]CCO)c1ccccc1C
InChI:   InChI=1/C12H19NO3/c1-10-4-2-3-5-12(10)16-9-11(15)8-13-6-7-14/h2-5,11,13-15H,6-9H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -0.9332  SlogP: -0.70958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307921  Sterimol/B1: 2.12644  Sterimol/B2: 2.55986  Sterimol/B3: 3.17375
  Sterimol/B4: 6.64654  Sterimol/L: 16.0786 
 
 Surface and Volume Properties
  Accessible surface: 492.371  Positive charged surface: 366.186  Negative charged surface: 126.184  Volume: 235.75
  Hydrophobic surface: 387.05  Hydrophilic surface: 105.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00286327
ASINEX-ZINC03121264