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PUBCHEM-ZINC03735059

 MMsINC code: MMs03063314
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7449 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: 0.088882  Sterimol/B1: 2.50819  Sterimol/B2: 3.62511  Sterimol/B3: 4.18429
  Sterimol/B4: 11.811  Sterimol/L: 15.386 
 
 Surface and Volume Properties
  Accessible surface: 622.103  Positive charged surface: 507.067  Negative charged surface: 115.035  Volume: 331.375
  Hydrophobic surface: 515.768  Hydrophilic surface: 106.335
 
 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:


MMs03063313
PUBCHEM-ZINC03735059