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ACROSORGANICS-ZINC01760818

 MMsINC code: MMs00011903
Type: Neutral
Formula: C9H19N
SMILES:   N(C(C)C)C1CCCCC1
InChI:   InChI=1/C9H19N/c1-8(2)10-9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.737005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.48304  SlogP: 2.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148849  Sterimol/B1: 2.80398  Sterimol/B2: 2.80793  Sterimol/B3: 3.79193
  Sterimol/B4: 4.39332  Sterimol/L: 11.1692 
 
 Surface and Volume Properties
  Accessible surface: 366.839  Positive charged surface: 284.25  Negative charged surface: 82.5881  Volume: 170.625
  Hydrophobic surface: 312.954  Hydrophilic surface: 53.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00011904
ACROSORGANICS-ZINC01760818