IBS-ZINC02448970

MMsINC code: MMs01867853

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₅
• SMILES: O1c2cc(ccc2OC1)\C=C(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)NCCc1[nH]c2c(n1)cccc2
• InChI: InChI=1/C30H30N4O5/c1-19(2)17-37-22-10-8-21(9-11-22)29(35)34-25(15-20-7-12-26-27(16-20)39-18-38-26)30(36)31-14-13-28-32-23-5-3-4-6-24(23)33-28/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)/b25-15+

Potential Energy
Epot(MMFF94)=142.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.593 g/mol
• logS: -6.85997
• SlogP: 4.45617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375822
• Sterimol/B1: 2.52954
• Sterimol/B2: 5.04353
• Sterimol/B3: 6.22982
• Sterimol/B4: 9.04298
• Sterimol/L: 22.8897

Surface and Volume Properties

• Accessible surface: 885.254
• Positive charged surface: 571.624
• Negative charged surface: 313.631
• Volume: 500.375
• Hydrophobic surface: 685.569
• Hydrophilic surface: 199.685

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0