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NCID-ZINC01692997

 MMsINC code: MMs02324600
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC)C1NCCCC1
InChI:   InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9922 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: 0.137334  Sterimol/B1: 2.90841  Sterimol/B2: 3.31806  Sterimol/B3: 3.82822
  Sterimol/B4: 3.84712  Sterimol/L: 11.1988 
 
 Surface and Volume Properties
  Accessible surface: 349.96  Positive charged surface: 284.145  Negative charged surface: 65.8146  Volume: 160.875
  Hydrophobic surface: 286.547  Hydrophilic surface: 63.413
 
 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


MMs02324601
NCID-ZINC01692997