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CHEMBLOCK-ZINC01764685

 MMsINC code: MMs00528732
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N)CC1CC=C(C)C1(C)C
InChI:   InChI=1/C10H17NO/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H2,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=31.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -2.23359  SlogP: 1.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168414  Sterimol/B1: 3.32375  Sterimol/B2: 3.75162  Sterimol/B3: 3.78878
  Sterimol/B4: 4.15072  Sterimol/L: 11.5633 
 
 Surface and Volume Properties
  Accessible surface: 373.734  Positive charged surface: 259.061  Negative charged surface: 114.673  Volume: 184.5
  Hydrophobic surface: 220.817  Hydrophilic surface: 152.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.