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PUBCHEM-ZINC06091784

 MMsINC code: MMs03537838
Type: Ionized
Formula: C14H20NO3+
SMILES:   OC1c2c(CCC1[NH2+]C1CCC1)c(O)c(O)cc2
InChI:   InChI=1/C14H19NO3/c16-12-7-5-9-10(14(12)18)4-6-11(13(9)17)15-8-2-1-3-8/h5,7-8,11,13,15-18H,1-4,6H2/p+1/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -1.31434  SlogP: 0.65737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539408  Sterimol/B1: 2.55245  Sterimol/B2: 3.08312  Sterimol/B3: 3.2388
  Sterimol/B4: 5.91795  Sterimol/L: 14.8602 
 
 Surface and Volume Properties
  Accessible surface: 465.752  Positive charged surface: 212.726  Negative charged surface: 98.5268  Volume: 246.25
  Hydrophobic surface: 337.774  Hydrophilic surface: 127.978
 
 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:


MMs03537837
PUBCHEM-ZINC06091784