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PUBCHEM-ZINC02006446

 MMsINC code: MMs02846558
Type: Ionized
Formula: C15H24NO3+
SMILES:   Oc1cc(ccc1)C(OC(=O)C(C)(C)C)C[NH2+]CC
InChI:   InChI=1/C15H23NO3/c1-5-16-10-13(19-14(18)15(2,3)4)11-7-6-8-12(17)9-11/h6-9,13,16-17H,5,10H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.08709  SlogP: 1.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159759  Sterimol/B1: 2.34237  Sterimol/B2: 3.50137  Sterimol/B3: 3.78128
  Sterimol/B4: 9.42235  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 535.154  Positive charged surface: 378.301  Negative charged surface: 156.853  Volume: 280.625
  Hydrophobic surface: 380.336  Hydrophilic surface: 154.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02846557
PUBCHEM-ZINC02006446