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IFLAB-ZINC00239576

 MMsINC code: MMs01977679
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(c1c(n[nH]c1C)-c1cc(CC)c(O)cc1O)c1ccccc1
InChI:   InChI=1/C18H18N2O3/c1-3-12-9-14(16(22)10-15(12)21)17-18(11(2)19-20-17)23-13-7-5-4-6-8-13/h4-10,21-22H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=84.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.26399  SlogP: 4.15099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25864  Sterimol/B1: 2.27113  Sterimol/B2: 5.22038  Sterimol/B3: 5.95398
  Sterimol/B4: 6.31445  Sterimol/L: 12.8448 
 
 Surface and Volume Properties
  Accessible surface: 552.194  Positive charged surface: 346.366  Negative charged surface: 205.827  Volume: 299.75
  Hydrophobic surface: 391.91  Hydrophilic surface: 160.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.