PUBCHEM-ZINC04534334

MMsINC code: MMs03131003

• Type: Neutral
• Formula: C₃₁H₃₈O₁₁
• SMILES: O1C2CC(O)C3(C(C(OC(=O)c4ccccc4)C4(O)CC(O)C(=C(C4(C)C)C(OC(=O)C)C3=O)C)C2(OC(=O)C)C1)C
• InChI: InChI=1/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20+,21+,23-,24+,26-,29-,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=370.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.634 g/mol
• logS: -4.31534
• SlogP: 1.6526
• Reactive groups: 0

Topological Properties

• Globularity: 0.418431
• Sterimol/B1: 3.35819
• Sterimol/B2: 4.89539
• Sterimol/B3: 6.03689
• Sterimol/B4: 9.12475
• Sterimol/L: 15.4242

Surface and Volume Properties

• Accessible surface: 711.881
• Positive charged surface: 431.138
• Negative charged surface: 259.027
• Volume: 517.5
• Hydrophobic surface: 516.706
• Hydrophilic surface: 195.175

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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