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PUBCHEM-ZINC02020849

 MMsINC code: MMs02856190
Type: Ionized
Formula: C18H29N2O4+
SMILES:   O1CC[NH+](CC1)CC(O)COC(=O)c1ccc(NCCCC)cc1
InChI:   InChI=1/C18H28N2O4/c1-2-3-8-19-16-6-4-15(5-7-16)18(22)24-14-17(21)13-20-9-11-23-12-10-20/h4-7,17,19,21H,2-3,8-14H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -2.56971  SlogP: 0.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234944  Sterimol/B1: 2.87088  Sterimol/B2: 3.37031  Sterimol/B3: 3.42207
  Sterimol/B4: 7.57227  Sterimol/L: 20.8178 
 
 Surface and Volume Properties
  Accessible surface: 659.446  Positive charged surface: 516.374  Negative charged surface: 143.071  Volume: 345.875
  Hydrophobic surface: 522.325  Hydrophilic surface: 137.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02856189
PUBCHEM-ZINC02020849