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ASINEX-ZINC04506173

 MMsINC code: MMs00345350
Type: Neutral
Formula: C9H18N2O3
SMILES:   O1CCN(CC1)C(=O)NCCCOC
InChI:   InChI=1/C9H18N2O3/c1-13-6-2-3-10-9(12)11-4-7-14-8-5-11/h2-8H2,1H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.13423  SlogP: 0.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426436  Sterimol/B1: 2.96268  Sterimol/B2: 3.39055  Sterimol/B3: 3.84937
  Sterimol/B4: 4.18057  Sterimol/L: 15.1942 
 
 Surface and Volume Properties
  Accessible surface: 443.754  Positive charged surface: 392.275  Negative charged surface: 51.4789  Volume: 202
  Hydrophobic surface: 379.416  Hydrophilic surface: 64.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.