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PUBCHEM-ZINC01530366

 MMsINC code: MMs02813307
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(CC1N(CCCC1)C)C
InChI:   InChI=1/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.46321  SlogP: 1.4498  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107071  Sterimol/B1: 2.86762  Sterimol/B2: 3.01473  Sterimol/B3: 3.95449
  Sterimol/B4: 4.80332  Sterimol/L: 11.0678 
 
 Surface and Volume Properties
  Accessible surface: 365.544  Positive charged surface: 290.163  Negative charged surface: 75.381  Volume: 173.875
  Hydrophobic surface: 333.358  Hydrophilic surface: 32.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02813308
PUBCHEM-ZINC01530366