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NCID-ZINC05180985

 MMsINC code: MMs02446317
Type: Neutral
Formula: C9H19NO
SMILES:   OC(CC1NC(CCC1)C)C
InChI:   InChI=1/C9H19NO/c1-7-4-3-5-9(10-7)6-8(2)11/h7-11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.23759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.76528  SlogP: 1.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122622  Sterimol/B1: 2.31078  Sterimol/B2: 2.87277  Sterimol/B3: 3.52034
  Sterimol/B4: 6.27817  Sterimol/L: 11.0577 
 
 Surface and Volume Properties
  Accessible surface: 381.325  Positive charged surface: 295.401  Negative charged surface: 85.9235  Volume: 179
  Hydrophobic surface: 287.313  Hydrophilic surface: 94.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02446318
NCID-ZINC05180985