ANALYTICONDISCOVERY-ZINC04236596

MMsINC code: MMs00032473

• Type: Neutral
• Formula: C₃₀H₄₄N₂O₇
• SMILES: O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NC1CCCCC1)CC2)C
• InChI: InChI=1/C30H44N2O7/c1-29-13-12-26(39-28(36)32-20-6-4-3-5-7-20)30(2,17-33)25(29)11-9-22(34)21(29)15-27(35)31-16-19-8-10-23-24(14-19)38-18-37-23/h8,10,14,20-22,25-26,33-34H,3-7,9,11-13,15-18H2,1-2H3,(H,31,35)(H,32,36)/t21-,22-,25+,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=192.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.689 g/mol
• logS: -4.81055
• SlogP: 4.3013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419695
• Sterimol/B1: 2.98839
• Sterimol/B2: 4.85324
• Sterimol/B3: 5.31923
• Sterimol/B4: 7.75005
• Sterimol/L: 24.8932

Surface and Volume Properties

• Accessible surface: 856.567
• Positive charged surface: 646.34
• Negative charged surface: 210.227
• Volume: 518.875
• Hydrophobic surface: 621.207
• Hydrophilic surface: 235.36

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0