NCID-ZINC05809289

MMsINC code: MMs02499155

• Type: Neutral
• Formula: C₂₉H₃₀N₄O₆
• SMILES: O(C)c1c2[nH]c(cc2c2c(N(CC2)C(OC(C)(C)C)=O)c1O)C(=O)N1C2=CC(=O)c3[nH]cc(c3C23C(C3)C1)C
• InChI: InChI=1/C29H30N4O6/c1-13-11-30-22-18(34)9-19-29(20(13)22)10-14(29)12-33(19)26(36)17-8-16-15-6-7-32(27(37)39-28(2,3)4)23(15)24(35)25(38-5)21(16)31-17/h8-9,11,14,30-31,35H,6-7,10,12H2,1-5H3/t14-,29+/m0/s1

Potential Energy
Epot(MMFF94)=186.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.581 g/mol
• logS: -4.83069
• SlogP: 4.31009
• Reactive groups: 1

Topological Properties

• Globularity: 0.0410305
• Sterimol/B1: 2.47246
• Sterimol/B2: 3.42544
• Sterimol/B3: 5.84202
• Sterimol/B4: 6.84077
• Sterimol/L: 23.4492

Surface and Volume Properties

• Accessible surface: 807.598
• Positive charged surface: 529.101
• Negative charged surface: 272.964
• Volume: 485
• Hydrophobic surface: 552.423
• Hydrophilic surface: 255.175

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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