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PUBCHEM-ZINC02015274

 MMsINC code: MMs02851652
Type: Ionized
Formula: C12H20NO3+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.15618  SlogP: 0.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102858  Sterimol/B1: 2.372  Sterimol/B2: 3.31808  Sterimol/B3: 4.37673
  Sterimol/B4: 5.40429  Sterimol/L: 14.233 
 
 Surface and Volume Properties
  Accessible surface: 460.034  Positive charged surface: 319.828  Negative charged surface: 140.206  Volume: 234.75
  Hydrophobic surface: 277.11  Hydrophilic surface: 182.924
 
 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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MMs02851651
PUBCHEM-ZINC02015274