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CHEMBRIDGE-ZINC04021038

 MMsINC code: MMs00759730
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1cc(cc(c1)C)C)C
InChI:   InChI=1/C17H27NO3/c1-12-5-13(2)7-17(6-12)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3/p+1/t14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.99996  SlogP: 0.73524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394439  Sterimol/B1: 2.21773  Sterimol/B2: 3.36023  Sterimol/B3: 3.63081
  Sterimol/B4: 7.34574  Sterimol/L: 17.4072 
 
 Surface and Volume Properties
  Accessible surface: 598.252  Positive charged surface: 446.364  Negative charged surface: 151.888  Volume: 314.5
  Hydrophobic surface: 502.321  Hydrophilic surface: 95.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00759729
CHEMBRIDGE-ZINC04021038