IBS-ZINC02134740

MMsINC code: MMs01793700

• Type: Neutral
• Formula: C₃₃H₄₁NO₈
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)CCC(=O)NCc1ccc(cc1)C(O)=O
• InChI: InChI=1/C33H41NO8/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h3-6,17,24-26,41H,7-16,18-19H2,1-2H3,(H,34,37)(H,39,40)/t24-,25+,26-,31+,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=170.711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.69 g/mol
• logS: -6.8773
• SlogP: 4.4229
• Reactive groups: 1

Topological Properties

• Globularity: 0.0333736
• Sterimol/B1: 2.53995
• Sterimol/B2: 2.6386
• Sterimol/B3: 5.91517
• Sterimol/B4: 7.39387
• Sterimol/L: 28.8322

Surface and Volume Properties

• Accessible surface: 889.146
• Positive charged surface: 576.707
• Negative charged surface: 312.439
• Volume: 548
• Hydrophobic surface: 586.623
• Hydrophilic surface: 302.523

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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