SIAL-ZINC04556574

MMsINC code: MMs03922675

• Type: Neutral
• Formula: C₃₅H₃₇N₅O₇
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(O)CC1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C
• InChI: InChI=1/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=212.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 639.709 g/mol
• logS: -7.51183
• SlogP: 4.4675
• Reactive groups: 0

Topological Properties

• Globularity: 0.135063
• Sterimol/B1: 4.73385
• Sterimol/B2: 6.22974
• Sterimol/B3: 7.91186
• Sterimol/B4: 8.90971
• Sterimol/L: 21.346

Surface and Volume Properties

• Accessible surface: 966.433
• Positive charged surface: 673.879
• Negative charged surface: 292.554
• Volume: 594.5
• Hydrophobic surface: 717.559
• Hydrophilic surface: 248.874

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0