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NCID-ZINC01601244

 MMsINC code: MMs02254209
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCCCC1(NC)C
InChI:   InChI=1/C8H17NO/c1-8(9-2)6-4-3-5-7(8)10/h7,9-10H,3-6H2,1-2H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.43807  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347653  Sterimol/B1: 2.22639  Sterimol/B2: 3.40571  Sterimol/B3: 4.21731
  Sterimol/B4: 4.86821  Sterimol/L: 9.90009 
 
 Surface and Volume Properties
  Accessible surface: 327.147  Positive charged surface: 269.053  Negative charged surface: 58.0943  Volume: 159.375
  Hydrophobic surface: 255.959  Hydrophilic surface: 71.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02254210
NCID-ZINC01601244