NCID-ZINC06005108

MMsINC code: MMs02515733

• Type: Neutral
• Formula: C₃₄H₄₅N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC(NC(=O)C1C(CCC1(C)C)(C)C)C(OC(C)C)=O
• InChI: InChI=1/C34H45N3O8/c1-22(2)45-31(41)28(37-30(40)27-33(3,4)17-18-34(27,5)6)36-29(39)25(19-26(38)43-20-23-13-9-7-10-14-23)35-32(42)44-21-24-15-11-8-12-16-24/h7-16,22,25,27-28H,17-21H2,1-6H3,(H,35,42)(H,36,39)(H,37,40)/t25-,28+/m1/s1

Potential Energy
Epot(MMFF94)=138.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.747 g/mol
• logS: -8.35446
• SlogP: 4.9202
• Reactive groups: 1

Topological Properties

• Globularity: 0.205222
• Sterimol/B1: 3.0105
• Sterimol/B2: 3.54858
• Sterimol/B3: 7.95249
• Sterimol/B4: 13.4237
• Sterimol/L: 19.9299

Surface and Volume Properties

• Accessible surface: 966.098
• Positive charged surface: 604.419
• Negative charged surface: 361.68
• Volume: 608.625
• Hydrophobic surface: 744.203
• Hydrophilic surface: 221.895

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