PUBCHEM-ZINC03874351

MMsINC code: MMs03082309

• Type: Neutral
• Formula: C₂₄H₃₄N₄O₈
• SMILES: Oc1ccc(cc1)CC(N(C(=O)C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(O)=O)C=O)C
• InChI: InChI=1/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/t14-,17+,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=130.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.556 g/mol
• logS: -2.61788
• SlogP: -0.41453
• Reactive groups: 1

Topological Properties

• Globularity: 0.0652377
• Sterimol/B1: 2.75003
• Sterimol/B2: 3.5132
• Sterimol/B3: 5.97635
• Sterimol/B4: 7.84301
• Sterimol/L: 21.2877

Surface and Volume Properties

• Accessible surface: 802.207
• Positive charged surface: 511.577
• Negative charged surface: 290.631
• Volume: 474.5
• Hydrophobic surface: 460.475
• Hydrophilic surface: 341.732

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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