NCID-ZINC05639972

MMsINC code: MMs02481551

• Type: Neutral
• Formula: C₃₀H₄₄O₇
• SMILES: OC1C(C=2C(CC1=O)C1(C(CC=2)C2(CC(O)C(C(O)(C(=O)\C=C/C(O)(C)C)C)C2(CC1=O)C)C)C)(C)C
• InChI: InChI=1/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11-/t17-,19+,20+,23+,24+,27-,28+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=381.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.675 g/mol
• logS: -3.86958
• SlogP: 2.9285
• Reactive groups: 1

Topological Properties

• Globularity: 0.140374
• Sterimol/B1: 4.01649
• Sterimol/B2: 5.00245
• Sterimol/B3: 5.41813
• Sterimol/B4: 6.21584
• Sterimol/L: 17.0739

Surface and Volume Properties

• Accessible surface: 686.688
• Positive charged surface: 448.199
• Negative charged surface: 238.488
• Volume: 490.875
• Hydrophobic surface: 380.421
• Hydrophilic surface: 306.267

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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