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PUBCHEM-ZINC00005957

 MMsINC code: MMs02626160
Type: Ionized
Formula: C10H16NO3+
SMILES:   Oc1cc(ccc1O)C(O)C([NH2+]C)C
InChI:   InChI=1/C10H15NO3/c1-6(11-2)10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3/p+1/t6-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -0.50176  SlogP: -0.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178886  Sterimol/B1: 2.55448  Sterimol/B2: 3.79155  Sterimol/B3: 4.08074
  Sterimol/B4: 5.28763  Sterimol/L: 11.8132 
 
 Surface and Volume Properties
  Accessible surface: 406.987  Positive charged surface: 301.8  Negative charged surface: 105.188  Volume: 197.625
  Hydrophobic surface: 228.992  Hydrophilic surface: 177.995
 
 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:


MMs02626159
PUBCHEM-ZINC00005957