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PUBCHEM-ZINC02000168

 MMsINC code: MMs02842501
Type: Ionized
Formula: C16H24NO3+
SMILES:   Oc1cc(ccc1)C(OCCC[NH+]1CCCCC1C)=O
InChI:   InChI=1/C16H23NO3/c1-13-6-2-3-9-17(13)10-5-11-20-16(19)14-7-4-8-15(18)12-14/h4,7-8,12-13,18H,2-3,5-6,9-11H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.56129  SlogP: 1.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344894  Sterimol/B1: 2.27082  Sterimol/B2: 2.45706  Sterimol/B3: 4.31281
  Sterimol/B4: 6.52215  Sterimol/L: 17.5426 
 
 Surface and Volume Properties
  Accessible surface: 554.075  Positive charged surface: 399.166  Negative charged surface: 154.909  Volume: 289.625
  Hydrophobic surface: 435.426  Hydrophilic surface: 118.649
 
 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:


MMs02842500
PUBCHEM-ZINC02000168