NCID-ZINC04715359

MMsINC code: MMs02396362

• Type: Neutral
• Formula: C₂₉H₃₇N₃O₁₃
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCNC(C(O)C(O)C(O)CO)C=O)C2=O
• InChI: InChI=1/C29H37N3O13/c1-28(44)11-5-4-6-15(35)17(11)23(39)18-12(28)7-13-20(32(2)3)24(40)19(26(42)29(13,45)25(18)41)27(43)31-10-30-14(8-33)21(37)22(38)16(36)9-34/h4-6,8,12-14,16,18-22,30,34-38,44-45H,7,9-10H2,1-3H3,(H,31,43)/t12-,13-,14-,16+,18+,19-,20-,21-,22+,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=204.779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 635.623 g/mol
• logS: -1.29678
• SlogP: -4.336
• Reactive groups: 1

Topological Properties

• Globularity: 0.0649177
• Sterimol/B1: 2.32655
• Sterimol/B2: 4.91088
• Sterimol/B3: 6.59379
• Sterimol/B4: 6.89045
• Sterimol/L: 20.6985

Surface and Volume Properties

• Accessible surface: 850.988
• Positive charged surface: 583.443
• Negative charged surface: 267.545
• Volume: 541.5
• Hydrophobic surface: 426.624
• Hydrophilic surface: 424.364

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 11

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0