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MDPI-ZINC04267045

 MMsINC code: MMs02185944
Type: Neutral
Formula: C12H21NO
SMILES:   O\N=C(\C)/C1C2CCC(C1)(C)C2(C)C
InChI:   InChI=1/C12H21NO/c1-8(13-14)9-7-12(4)6-5-10(9)11(12,2)3/h9-10,14H,5-7H2,1-4H3/b13-8+/t9-,10+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -3.55783  SlogP: 3.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304557  Sterimol/B1: 2.71747  Sterimol/B2: 3.60447  Sterimol/B3: 4.10206
  Sterimol/B4: 5.42821  Sterimol/L: 10.5108 
 
 Surface and Volume Properties
  Accessible surface: 402.056  Positive charged surface: 283.394  Negative charged surface: 118.662  Volume: 212.75
  Hydrophobic surface: 289.149  Hydrophilic surface: 112.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.