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PUBCHEM-ZINC03735058

 MMsINC code: MMs03063312
Type: Ionized
Formula: C18H30NO3+
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C1[NH2+]CCCCC1
InChI:   InChI=1/C18H29NO3/c1-4-20-16-12-14(15-10-8-7-9-11-19-15)13-17(21-5-2)18(16)22-6-3/h12-13,15,19H,4-11H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.18968  SlogP: 3.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967213  Sterimol/B1: 2.54922  Sterimol/B2: 3.23747  Sterimol/B3: 4.73279
  Sterimol/B4: 11.5273  Sterimol/L: 15.1829 
 
 Surface and Volume Properties
  Accessible surface: 621.169  Positive charged surface: 509.197  Negative charged surface: 111.972  Volume: 332.25
  Hydrophobic surface: 516.002  Hydrophilic surface: 105.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03063311
PUBCHEM-ZINC03735058