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PUBCHEM-ZINC02032529

 MMsINC code: MMs02859447
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(C)c1cc(cc(C[NH2+]C(CC)CO)c1O)CC=C
InChI:   InChI=1/C15H23NO3/c1-4-6-11-7-12(9-16-13(5-2)10-17)15(18)14(8-11)19-3/h4,7-8,13,16-18H,1,5-6,9-10H2,2-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.58747  SlogP: 1.22997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465985  Sterimol/B1: 2.57981  Sterimol/B2: 2.87355  Sterimol/B3: 3.69092
  Sterimol/B4: 7.48263  Sterimol/L: 15.5284 
 
 Surface and Volume Properties
  Accessible surface: 547.828  Positive charged surface: 429.518  Negative charged surface: 118.31  Volume: 282.625
  Hydrophobic surface: 396.549  Hydrophilic surface: 151.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02859446
PUBCHEM-ZINC02032529