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ACROSORGANICS-ZINC01689483

 MMsINC code: MMs00011007
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)CCCCCCCN
InChI:   InChI=1/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.17152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.79541  SlogP: 1.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333126  Sterimol/B1: 2.45842  Sterimol/B2: 2.55193  Sterimol/B3: 2.8482
  Sterimol/B4: 3.13217  Sterimol/L: 15.3649 
 
 Surface and Volume Properties
  Accessible surface: 403.507  Positive charged surface: 315.517  Negative charged surface: 87.9907  Volume: 172.625
  Hydrophobic surface: 236.838  Hydrophilic surface: 166.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.