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CHEMBRIDGE-ZINC04841264

 MMsINC code: MMs00798441
Type: Ionized
Formula: C18H30NO4+
SMILES:   O1CC[NH+](CC1)CCOCCOc1ccccc1OC(CC)C
InChI:   InChI=1/C18H29NO4/c1-3-16(2)23-18-7-5-4-6-17(18)22-15-14-21-13-10-19-8-11-20-12-9-19/h4-7,16H,3,8-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.441 g/mol  logS: -2.64945  SlogP: 1.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215504  Sterimol/B1: 2.89162  Sterimol/B2: 3.94846  Sterimol/B3: 4.98722
  Sterimol/B4: 7.53477  Sterimol/L: 13.7606 
 
 Surface and Volume Properties
  Accessible surface: 586.918  Positive charged surface: 480.057  Negative charged surface: 106.861  Volume: 343.5
  Hydrophobic surface: 526.192  Hydrophilic surface: 60.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00798440
CHEMBRIDGE-ZINC04841264