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PEAKDALE-ZINC04272304

 MMsINC code: MMs02616147
Type: Neutral
Formula: C10H21NO
SMILES:   OC1CC(CCC1C(N)(C)C)C
InChI:   InChI=1/C10H21NO/c1-7-4-5-8(9(12)6-7)10(2,3)11/h7-9,12H,4-6,11H2,1-3H3/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.5947  SlogP: 1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182838  Sterimol/B1: 3.13105  Sterimol/B2: 3.39022  Sterimol/B3: 3.56427
  Sterimol/B4: 4.68182  Sterimol/L: 10.9995 
 
 Surface and Volume Properties
  Accessible surface: 377.205  Positive charged surface: 288.441  Negative charged surface: 88.7638  Volume: 193.125
  Hydrophobic surface: 245.305  Hydrophilic surface: 131.9
 
 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


MMs02616148
PEAKDALE-ZINC04272304