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PUBCHEM-ZINC05352925

 MMsINC code: MMs03245971
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2c(ccc1)C(O)CCC2
InChI:   InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.31533  SlogP: 1.25337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403659  Sterimol/B1: 2.33561  Sterimol/B2: 4.91161  Sterimol/B3: 4.93397
  Sterimol/B4: 5.19034  Sterimol/L: 17.5113 
 
 Surface and Volume Properties
  Accessible surface: 581.293  Positive charged surface: 433.688  Negative charged surface: 147.605  Volume: 311.75
  Hydrophobic surface: 443.636  Hydrophilic surface: 137.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03245970
PUBCHEM-ZINC05352925