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PUBCHEM-ZINC01998507

 MMsINC code: MMs02840918
Type: Ionized
Formula: C11H18NO3+
SMILES:   Oc1cc(ccc1O)C(O)C([NH2+]C)CC
InChI:   InChI=1/C11H17NO3/c1-3-8(12-2)11(15)7-4-5-9(13)10(14)6-7/h4-6,8,11-15H,3H2,1-2H3/p+1/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -0.70353  SlogP: 0.1985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173009  Sterimol/B1: 1.969  Sterimol/B2: 3.71617  Sterimol/B3: 4.1262
  Sterimol/B4: 6.7315  Sterimol/L: 12.388 
 
 Surface and Volume Properties
  Accessible surface: 431.38  Positive charged surface: 321.459  Negative charged surface: 109.921  Volume: 217.25
  Hydrophobic surface: 253.148  Hydrophilic surface: 178.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02840917
PUBCHEM-ZINC01998507