NCID-ZINC05848062

MMsINC code: MMs02507162

• Type: Neutral
• Formula: C₂₈H₃₀N₄O₆
• SMILES: O(C(=O)C(NC(=O)C)Cc1c2c([nH]c1-c1[nH]c3c(cccc3)c1CC(NC(=O)C)C(OC)=O)cccc2)C
• InChI: InChI=1/C28H30N4O6/c1-15(33)29-23(27(35)37-3)13-19-17-9-5-7-11-21(17)31-25(19)26-20(18-10-6-8-12-22(18)32-26)14-24(28(36)38-4)30-16(2)34/h5-12,23-24,31-32H,13-14H2,1-4H3,(H,29,33)(H,30,34)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=111.66 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.57 g/mol
• logS: -5.57492
• SlogP: 2.75654
• Reactive groups: 0

Topological Properties

• Globularity: 0.276128
• Sterimol/B1: 4.803
• Sterimol/B2: 5.92273
• Sterimol/B3: 6.16877
• Sterimol/B4: 6.84842
• Sterimol/L: 16.4115

Surface and Volume Properties

• Accessible surface: 802.547
• Positive charged surface: 542.622
• Negative charged surface: 257.981
• Volume: 487
• Hydrophobic surface: 637.143
• Hydrophilic surface: 165.404

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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