SIAL-ZINC05316548

MMsINC code: MMs03929267

• Type: Neutral
• Formula: C₂₉H₂₇NO₆
• SMILES: O1C(c2c(cccc2)C1=O)C(C(=O)c1ccccc1O)C(=O)C(=O)Nc1c(cccc1CC)C(C)C
• InChI: InChI=1/C29H27NO6/c1-4-17-10-9-14-18(16(2)3)24(17)30-28(34)26(33)23(25(32)21-13-7-8-15-22(21)31)27-19-11-5-6-12-20(19)29(35)36-27/h5-16,23,27,31H,4H2,1-3H3,(H,30,34)/t23-,27+/m0/s1

Potential Energy
Epot(MMFF94)=149.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.536 g/mol
• logS: -7.57717
• SlogP: 5.09187
• Reactive groups: 0

Topological Properties

• Globularity: 0.277395
• Sterimol/B1: 2.23149
• Sterimol/B2: 4.82011
• Sterimol/B3: 8.94065
• Sterimol/B4: 9.42084
• Sterimol/L: 14.7701

Surface and Volume Properties

• Accessible surface: 748.12
• Positive charged surface: 430.004
• Negative charged surface: 318.116
• Volume: 459.125
• Hydrophobic surface: 533.295
• Hydrophilic surface: 214.825

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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