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NCID-ZINC01764882

 MMsINC code: MMs02369233
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1cc(cc(C[NH2+]CCOC)c1O)CC=C
InChI:   InChI=1/C14H21NO3/c1-4-5-11-8-12(10-15-6-7-17-2)14(16)13(9-11)18-3/h4,8-9,15-16H,1,5-7,10H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.40367  SlogP: 1.10547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387752  Sterimol/B1: 3.00869  Sterimol/B2: 3.07342  Sterimol/B3: 4.76627
  Sterimol/B4: 5.56497  Sterimol/L: 15.9001 
 
 Surface and Volume Properties
  Accessible surface: 526.077  Positive charged surface: 444.611  Negative charged surface: 81.4656  Volume: 267.125
  Hydrophobic surface: 424.67  Hydrophilic surface: 101.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02369232
NCID-ZINC01764882