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PUBCHEM-ZINC01843703

 MMsINC code: MMs02822740
Type: Neutral
Formula: C9H21N
SMILES:   NC(CCC(CCC)C)C
InChI:   InChI=1/C9H21N/c1-4-5-8(2)6-7-9(3)10/h8-9H,4-7,10H2,1-3H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.274 g/mol  logS: -2.71419  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970592  Sterimol/B1: 2.51136  Sterimol/B2: 3.15844  Sterimol/B3: 3.42548
  Sterimol/B4: 4.2014  Sterimol/L: 13.4701 
 
 Surface and Volume Properties
  Accessible surface: 391.323  Positive charged surface: 300.717  Negative charged surface: 90.6051  Volume: 181.5
  Hydrophobic surface: 278.776  Hydrophilic surface: 112.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02822741
PUBCHEM-ZINC01843703