NCID-ZINC04900228

MMsINC code: MMs02414792

• Type: Neutral
• Formula: C₃₀H₄₂O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C(C(CC)C(O)=O)CC
• InChI: InChI=1/C30H42O8/c1-6-18(26(34)35)19(7-2)27(36)38-15-24(33)30(37)11-9-21-20-12-16(3)22-13-17(31)8-10-28(22,4)25(20)23(32)14-29(21,30)5/h8,10,13,16,18-21,23,25,32,37H,6-7,9,11-12,14-15H2,1-5H3,(H,34,35)/t16-,18+,19-,20-,21-,23-,25+,28-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=192.01 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.658 g/mol
• logS: -5.67649
• SlogP: 3.4915
• Reactive groups: 1

Topological Properties

• Globularity: 0.0515933
• Sterimol/B1: 2.81807
• Sterimol/B2: 3.71114
• Sterimol/B3: 4.58276
• Sterimol/B4: 8.39613
• Sterimol/L: 21.3372

Surface and Volume Properties

• Accessible surface: 780.727
• Positive charged surface: 521.401
• Negative charged surface: 259.326
• Volume: 501.75
• Hydrophobic surface: 486.716
• Hydrophilic surface: 294.011

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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