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ASINEX-ZINC02386584

 MMsINC code: MMs00270702
Type: Ionized
Formula: C9H18NO2+
SMILES:   O1CCCCC1OC1CC[NH2+]C1
InChI:   InChI=1/C9H17NO2/c1-2-6-11-9(3-1)12-8-4-5-10-7-8/h8-10H,1-7H2/p+1/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.60386  SlogP: -0.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105193  Sterimol/B1: 2.70444  Sterimol/B2: 2.89456  Sterimol/B3: 3.67761
  Sterimol/B4: 4.26799  Sterimol/L: 12.1992 
 
 Surface and Volume Properties
  Accessible surface: 389.986  Positive charged surface: 354.151  Negative charged surface: 35.8352  Volume: 181.75
  Hydrophobic surface: 319.368  Hydrophilic surface: 70.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00270701
ASINEX-ZINC02386584