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ENAMINE-ZINC06647080

 MMsINC code: MMs01689355
Type: Neutral
Formula: C18H30NO3+
SMILES:   O(CC(O)C[NH2+]C(CC)CC)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C18H29NO3/c1-4-16(5-2)19-12-17(21)13-22-18-10-8-15(9-11-18)7-6-14(3)20/h8-11,16-17,19,21H,4-7,12-13H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.28889  SlogP: 1.69987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030952  Sterimol/B1: 2.48075  Sterimol/B2: 3.32328  Sterimol/B3: 3.4647
  Sterimol/B4: 6.67018  Sterimol/L: 20.9226 
 
 Surface and Volume Properties
  Accessible surface: 651.923  Positive charged surface: 464.186  Negative charged surface: 187.737  Volume: 338.125
  Hydrophobic surface: 519.938  Hydrophilic surface: 131.985
 
 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


MMs01689356
ENAMINE-ZINC06647080