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APOLLO-ZINC03126368

 MMsINC code: MMs00055890
Type: Neutral
Formula: C10H17NO3
SMILES:   o1cccc1COCC(O)CN(C)C
InChI:   InChI=1/C10H17NO3/c1-11(2)6-9(12)7-13-8-10-4-3-5-14-10/h3-5,9,12H,6-8H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.948  SlogP: 0.9851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635702  Sterimol/B1: 3.09943  Sterimol/B2: 3.31753  Sterimol/B3: 3.37706
  Sterimol/B4: 4.01257  Sterimol/L: 14.7934 
 
 Surface and Volume Properties
  Accessible surface: 450.879  Positive charged surface: 332.661  Negative charged surface: 118.218  Volume: 205.875
  Hydrophobic surface: 382.549  Hydrophilic surface: 68.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00055891
APOLLO-ZINC03126368