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NCID-ZINC04918458

 MMsINC code: MMs02416160
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)N1CCCCC1CC)C
InChI:   InChI=1/C9H17NO2/c1-3-8-6-4-5-7-10(8)9(11)12-2/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.01707  SlogP: 2.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120712  Sterimol/B1: 2.49349  Sterimol/B2: 3.05558  Sterimol/B3: 3.0732
  Sterimol/B4: 7.55645  Sterimol/L: 10.6285 
 
 Surface and Volume Properties
  Accessible surface: 378.147  Positive charged surface: 319.971  Negative charged surface: 58.1758  Volume: 180.75
  Hydrophobic surface: 331.501  Hydrophilic surface: 46.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.