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NCID-ZINC01701322

 MMsINC code: MMs02330913
Type: Ionized
Formula: C15H26NO3+
SMILES:   Oc1ccc(cc1C[NH+](CCO)CCO)C(CC)C
InChI:   InChI=1/C15H25NO3/c1-3-12(2)13-4-5-15(19)14(10-13)11-16(6-8-17)7-9-18/h4-5,10,12,17-19H,3,6-9,11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.48449  SlogP: 0.5416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941414  Sterimol/B1: 2.46116  Sterimol/B2: 4.59089  Sterimol/B3: 4.60903
  Sterimol/B4: 5.21839  Sterimol/L: 15.4043 
 
 Surface and Volume Properties
  Accessible surface: 530.017  Positive charged surface: 434.714  Negative charged surface: 95.303  Volume: 287.625
  Hydrophobic surface: 369.822  Hydrophilic surface: 160.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02330912
NCID-ZINC01701322