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CHEMBLOCK-ZINC04344134

 MMsINC code: MMs00548458
Type: Neutral
Formula: C15H17NO3
SMILES:   o1nc(cc1C1(O)CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C15H17NO3/c1-18-12-6-4-11(5-7-12)13-10-14(19-16-13)15(17)8-2-3-9-15/h4-7,10,17H,2-3,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=74.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -3.35665  SlogP: 3.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374866  Sterimol/B1: 2.75663  Sterimol/B2: 3.20521  Sterimol/B3: 3.69333
  Sterimol/B4: 5.12323  Sterimol/L: 16.7279 
 
 Surface and Volume Properties
  Accessible surface: 501.022  Positive charged surface: 327.503  Negative charged surface: 173.519  Volume: 252.875
  Hydrophobic surface: 426.39  Hydrophilic surface: 74.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.