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ENAMINE-ZINC00064553

 MMsINC code: MMs01222773
Type: Neutral
Formula: C15H24NO3+
SMILES:   O1CC[NH+](CC1)CC(O)COc1cc(C)c(cc1)C
InChI:   InChI=1/C15H23NO3/c1-12-3-4-15(9-13(12)2)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.34554  SlogP: -0.04176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336658  Sterimol/B1: 3.21782  Sterimol/B2: 3.36443  Sterimol/B3: 3.42772
  Sterimol/B4: 5.25319  Sterimol/L: 16.8729 
 
 Surface and Volume Properties
  Accessible surface: 535.278  Positive charged surface: 412.304  Negative charged surface: 122.974  Volume: 280
  Hydrophobic surface: 468.771  Hydrophilic surface: 66.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01222774
ENAMINE-ZINC00064553