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NCID-ZINC05372514

 MMsINC code: MMs02456434
Type: Neutral
Formula: C19H22N2O6
SMILES:   O=C1NC(=O)C=C2N(c3cc(C)c(cc3C=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C19H22N2O6/c1-9-3-11-5-12-14(6-17(25)20-19(12)27)21(13(11)4-10(9)2)7-15(23)18(26)16(24)8-22/h3-6,15-16,18,22-24,26H,7-8H2,1-2H3,(H,20,25,27)/t15-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=124.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.36787  SlogP: -0.87786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610007  Sterimol/B1: 2.77793  Sterimol/B2: 3.08898  Sterimol/B3: 3.71047
  Sterimol/B4: 9.83366  Sterimol/L: 15.102 
 
 Surface and Volume Properties
  Accessible surface: 583.465  Positive charged surface: 361.31  Negative charged surface: 222.155  Volume: 337.625
  Hydrophobic surface: 320.472  Hydrophilic surface: 262.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.