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ACDBLOCKS-ZINC02553904

 MMsINC code: MMs00000762
Type: Ionized
Formula: C12H18NO2+
SMILES:   O(C(=O)CC([NH3+])c1cc(ccc1)C)CC
InChI:   InChI=1/C12H17NO2/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7,11H,3,8,13H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.41344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -2.11663  SlogP: 1.32672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102076  Sterimol/B1: 2.62682  Sterimol/B2: 3.20144  Sterimol/B3: 4.61128
  Sterimol/B4: 4.66261  Sterimol/L: 14.9402 
 
 Surface and Volume Properties
  Accessible surface: 463.651  Positive charged surface: 330.484  Negative charged surface: 133.167  Volume: 221.5
  Hydrophobic surface: 357.261  Hydrophilic surface: 106.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00000761
ACDBLOCKS-ZINC02553904