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PUBCHEM-ZINC04202701

 MMsINC code: MMs03098973
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1(N)CCCCCC1)C
InChI:   InChI=1/C9H17NO2/c1-12-8(11)9(10)6-4-2-3-5-7-9/h2-7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.67643  SlogP: 1.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172593  Sterimol/B1: 3.27727  Sterimol/B2: 3.44172  Sterimol/B3: 3.79437
  Sterimol/B4: 4.12152  Sterimol/L: 11.3877 
 
 Surface and Volume Properties
  Accessible surface: 365.664  Positive charged surface: 296.3  Negative charged surface: 69.3646  Volume: 176.375
  Hydrophobic surface: 305.367  Hydrophilic surface: 60.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.