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PUBCHEM-ZINC05851826

 MMsINC code: MMs03417221
Type: Neutral
Formula: C9H18N2O2
SMILES:   O(CC)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C9H18N2O2/c1-3-10-5-7-11(8-6-10)9(12)13-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -0.43509  SlogP: 0.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616804  Sterimol/B1: 2.35222  Sterimol/B2: 3.19816  Sterimol/B3: 3.20665
  Sterimol/B4: 5.50318  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 420.768  Positive charged surface: 350.04  Negative charged surface: 70.7285  Volume: 196.125
  Hydrophobic surface: 337.234  Hydrophilic surface: 83.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03417222
PUBCHEM-ZINC05851826