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PUBCHEM-ZINC06778748

 MMsINC code: MMs03858836
Type: Neutral
Formula: C9H19N
SMILES:   N1CC(CCC1)CCCC
InChI:   InChI=1/C9H19N/c1-2-3-5-9-6-4-7-10-8-9/h9-10H,2-8H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.99399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.85906  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841546  Sterimol/B1: 2.80186  Sterimol/B2: 3.14106  Sterimol/B3: 3.19036
  Sterimol/B4: 4.10019  Sterimol/L: 12.4725 
 
 Surface and Volume Properties
  Accessible surface: 369.732  Positive charged surface: 311.383  Negative charged surface: 58.3489  Volume: 172.125
  Hydrophobic surface: 317.61  Hydrophilic surface: 52.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03858837
PUBCHEM-ZINC06778748