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PUBCHEM-ZINC05456070

 MMsINC code: MMs03274719
Type: Neutral
Formula: C9H17N
SMILES:   N(C(C)C)C1CCCC=C1
InChI:   InChI=1/C9H17N/c1-8(2)10-9-6-4-3-5-7-9/h4,6,8-10H,3,5,7H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.58042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.26547  SlogP: 2.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11418  Sterimol/B1: 2.66391  Sterimol/B2: 2.91898  Sterimol/B3: 3.21199
  Sterimol/B4: 4.49329  Sterimol/L: 11.0191 
 
 Surface and Volume Properties
  Accessible surface: 360.961  Positive charged surface: 267.845  Negative charged surface: 93.1159  Volume: 166.25
  Hydrophobic surface: 283.166  Hydrophilic surface: 77.795
 
 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


MMs03274720
PUBCHEM-ZINC05456070