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ACDBLOCKS-ZINC04234773

 MMsINC code: MMs00002028
Type: Neutral
Formula: C9H18N2O
SMILES:   O1CCN(CC1)CC1NCCC1
InChI:   InChI=1/C9H18N2O/c1-2-9(10-3-1)8-11-4-6-12-7-5-11/h9-10H,1-8H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.09923  SlogP: 0.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148298  Sterimol/B1: 3.38585  Sterimol/B2: 3.43069  Sterimol/B3: 3.44655
  Sterimol/B4: 3.86187  Sterimol/L: 11.6574 
 
 Surface and Volume Properties
  Accessible surface: 384.875  Positive charged surface: 346.936  Negative charged surface: 37.9395  Volume: 183.75
  Hydrophobic surface: 348.429  Hydrophilic surface: 36.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00002029
ACDBLOCKS-ZINC04234773