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ACROSORGANICS-ZINC02570077

 MMsINC code: MMs00014631
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CCCCCCC1CN
InChI:   InChI=1/C9H19NO/c10-7-8-5-3-1-2-4-6-9(8)11/h8-9,11H,1-7,10H2/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.4555  SlogP: 1.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285018  Sterimol/B1: 2.72199  Sterimol/B2: 2.89889  Sterimol/B3: 3.49494
  Sterimol/B4: 5.90017  Sterimol/L: 9.98798 
 
 Surface and Volume Properties
  Accessible surface: 351.066  Positive charged surface: 285.115  Negative charged surface: 65.9513  Volume: 173.75
  Hydrophobic surface: 253.376  Hydrophilic surface: 97.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00014632
ACROSORGANICS-ZINC02570077