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PUBCHEM-ZINC02694583

 MMsINC code: MMs02911029
Type: Ionized
Formula: C18H30NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COC(CC)c1ccccc1)C
InChI:   InChI=1/C18H29NO3/c1-4-18(16-8-6-5-7-9-16)21-13-17(20)12-19-10-14(2)22-15(3)11-19/h5-9,14-15,17-18,20H,4,10-13H2,1-3H3/p+1/t14-,15+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.64692  SlogP: 1.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112975  Sterimol/B1: 2.05555  Sterimol/B2: 2.86726  Sterimol/B3: 5.34035
  Sterimol/B4: 8.57387  Sterimol/L: 15.8891 
 
 Surface and Volume Properties
  Accessible surface: 618.378  Positive charged surface: 461.296  Negative charged surface: 157.082  Volume: 332.75
  Hydrophobic surface: 509.681  Hydrophilic surface: 108.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02911028
PUBCHEM-ZINC02694583