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CHEMBRIDGE-ZINC04949115

 MMsINC code: MMs00813039
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1cc(C)c(cc1)C)C
InChI:   InChI=1/C17H27NO3/c1-12-5-6-17(7-13(12)2)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)=81.5946 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: 0.0377686  Sterimol/B1: 3.21117  Sterimol/B2: 3.37551  Sterimol/B3: 3.49632
  Sterimol/B4: 5.71591  Sterimol/L: 17.9746 
 
 Surface and Volume Properties
  Accessible surface: 601.239  Positive charged surface: 443.675  Negative charged surface: 157.564  Volume: 313.125
  Hydrophobic surface: 504.485  Hydrophilic surface: 96.754
 
 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:


MMs00813038
CHEMBRIDGE-ZINC04949115