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PUBCHEM-ZINC03794119

 MMsINC code: MMs03076350
Type: Ionized
Formula: C12H18NO3+
SMILES:   OC1C([NH+](CC1O)Cc1ccccc1)CO
InChI:   InChI=1/C12H17NO3/c14-8-10-12(16)11(15)7-13(10)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2/p+1/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -0.77316  SlogP: -1.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144999  Sterimol/B1: 2.79616  Sterimol/B2: 3.91764  Sterimol/B3: 4.00875
  Sterimol/B4: 4.50829  Sterimol/L: 12.2904 
 
 Surface and Volume Properties
  Accessible surface: 436.415  Positive charged surface: 316.394  Negative charged surface: 120.021  Volume: 222.875
  Hydrophobic surface: 304.766  Hydrophilic surface: 131.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03076349
PUBCHEM-ZINC03794119