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MICROSOURCE-ZINC01999403

 MMsINC code: MMs02187894
Type: Ionized
Formula: C13H20NO3+
SMILES:   O1CC[NH2+]CC1COc1ccccc1OCC
InChI:   InChI=1/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -1.84688  SlogP: 0.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502316  Sterimol/B1: 2.18563  Sterimol/B2: 2.91469  Sterimol/B3: 3.68459
  Sterimol/B4: 8.98229  Sterimol/L: 13.4902 
 
 Surface and Volume Properties
  Accessible surface: 506.716  Positive charged surface: 406.513  Negative charged surface: 100.202  Volume: 245.5
  Hydrophobic surface: 415.032  Hydrophilic surface: 91.684
 
 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:


MMs02187893
MICROSOURCE-ZINC01999403