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PUBCHEM-ZINC03640387

 MMsINC code: MMs03031001
Type: Neutral
Formula: C9H17N
SMILES:   N(CC1CCC=CC1)(C)C
InChI:   InChI=1/C9H17N/c1-10(2)8-9-6-4-3-5-7-9/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -0.49848  SlogP: 1.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179304  Sterimol/B1: 2.09728  Sterimol/B2: 3.17961  Sterimol/B3: 4.37385
  Sterimol/B4: 4.57856  Sterimol/L: 10.9659 
 
 Surface and Volume Properties
  Accessible surface: 360.615  Positive charged surface: 307.716  Negative charged surface: 52.8992  Volume: 167.5
  Hydrophobic surface: 328.425  Hydrophilic surface: 32.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03031002
PUBCHEM-ZINC03640387