ANALYTICONDISCOVERY-ZINC03840213

MMsINC code: MMs00027083

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₆
• SMILES: O1CCN(CC1)c1cc(OC2C=C(CC(O)C2O)C(=O)NC(CC(C)C)C(=O)N)ccc1
• InChI: InChI=1/C23H33N3O6/c1-14(2)10-18(22(24)29)25-23(30)15-11-19(27)21(28)20(12-15)32-17-5-3-4-16(13-17)26-6-8-31-9-7-26/h3-5,12-14,18-21,27-28H,6-11H2,1-2H3,(H2,24,29)(H,25,30)/t18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=180.029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.532 g/mol
• logS: -3.80579
• SlogP: 0.3387
• Reactive groups: 0

Topological Properties

• Globularity: 0.114827
• Sterimol/B1: 2.41976
• Sterimol/B2: 5.12361
• Sterimol/B3: 7.29126
• Sterimol/B4: 7.30794
• Sterimol/L: 18.1188

Surface and Volume Properties

• Accessible surface: 747.666
• Positive charged surface: 530.553
• Negative charged surface: 217.113
• Volume: 425.125
• Hydrophobic surface: 465.189
• Hydrophilic surface: 282.477

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0