NCID-ZINC05519412

MMsINC code: MMs02470072

• Type: Neutral
• Formula: C₂₉H₃₈O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(OC)=O)C(CC2OC(CC(=O)C2)CCc2ccc(O)cc2)C1C=C
• InChI: InChI=1/C29H38O12/c1-3-20-21(12-19-11-17(32)10-18(39-19)9-6-15-4-7-16(31)8-5-15)22(27(36)37-2)14-38-28(20)41-29-26(35)25(34)24(33)23(13-30)40-29/h3-5,7-8,14,18-21,23-26,28-31,33-35H,1,6,9-13H2,2H3/t18-,19-,20+,21-,23-,24+,25+,26+,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=161.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.611 g/mol
• logS: -2.41626
• SlogP: 0.47967
• Reactive groups: 0

Topological Properties

• Globularity: 0.228747
• Sterimol/B1: 2.19416
• Sterimol/B2: 3.11725
• Sterimol/B3: 9.06824
• Sterimol/B4: 12.0922
• Sterimol/L: 15.8984

Surface and Volume Properties

• Accessible surface: 847.59
• Positive charged surface: 602.891
• Negative charged surface: 244.699
• Volume: 526.25
• Hydrophobic surface: 543.231
• Hydrophilic surface: 304.359

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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