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ASINEX-ZINC00294261

 MMsINC code: MMs00111616
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C(COC)C
InChI:   InChI=1/C12H19NO2/c1-10(9-14-2)13-8-11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.62122  SlogP: 1.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101397  Sterimol/B1: 2.26809  Sterimol/B2: 2.60993  Sterimol/B3: 4.92511
  Sterimol/B4: 6.30603  Sterimol/L: 14.3003 
 
 Surface and Volume Properties
  Accessible surface: 481.363  Positive charged surface: 393.496  Negative charged surface: 87.8673  Volume: 230
  Hydrophobic surface: 433.856  Hydrophilic surface: 47.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00111615
ASINEX-ZINC00294261