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PUBCHEM-ZINC05593223

 MMsINC code: MMs03317182
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(CC)C)C(CC)C
InChI:   InChI=1/C9H19NO/c1-5-7(3)9(11)10-8(4)6-2/h7-8H,5-6H2,1-4H3,(H,10,11)/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.18138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.54542  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085808  Sterimol/B1: 2.78889  Sterimol/B2: 3.1229  Sterimol/B3: 3.97261
  Sterimol/B4: 4.11722  Sterimol/L: 12.09 
 
 Surface and Volume Properties
  Accessible surface: 393.178  Positive charged surface: 281.169  Negative charged surface: 112.009  Volume: 185
  Hydrophobic surface: 279.357  Hydrophilic surface: 113.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.