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MDPI-ZINC03846011

 MMsINC code: MMs02179435
Type: Neutral
Formula: C12H23NO2
SMILES:   OC1C2(CCC(C2(C)C)C1NCCO)C
InChI:   InChI=1/C12H23NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8-10,13-15H,4-7H2,1-3H3/t8-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=98.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -1.24026  SlogP: 0.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244427  Sterimol/B1: 2.08628  Sterimol/B2: 2.84273  Sterimol/B3: 5.39569
  Sterimol/B4: 5.63567  Sterimol/L: 11.979 
 
 Surface and Volume Properties
  Accessible surface: 422.587  Positive charged surface: 330.421  Negative charged surface: 92.1665  Volume: 227.125
  Hydrophobic surface: 293.997  Hydrophilic surface: 128.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02179436
MDPI-ZINC03846011