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PUBCHEM-ZINC02029716

 MMsINC code: MMs02858709
Type: Ionized
Formula: C12H20NO3+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]CC(C)C
InChI:   InChI=1/C12H19NO3/c1-8(2)6-13-7-12(16)9-3-4-10(14)11(15)5-9/h3-5,8,12-16H,6-7H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -0.9053  SlogP: 0.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555715  Sterimol/B1: 2.57773  Sterimol/B2: 3.31249  Sterimol/B3: 3.59912
  Sterimol/B4: 5.08514  Sterimol/L: 15.3957 
 
 Surface and Volume Properties
  Accessible surface: 484.164  Positive charged surface: 346.854  Negative charged surface: 137.31  Volume: 233.375
  Hydrophobic surface: 301.63  Hydrophilic surface: 182.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02858708
PUBCHEM-ZINC02029716