NCID-ZINC04428491

MMsINC code: MMs02386832

• Type: Neutral
• Formula: C₃₀H₃₆O₆
• SMILES: O(Cc1ccccc1)C=1CCC2(C3C(C4CCC(O)(C(=O)COC(=O)C)C4(CC3=O)C)CC=C2C=1)C
• InChI: InChI=1/C30H36O6/c1-19(31)35-18-26(33)30(34)14-12-24-23-10-9-21-15-22(36-17-20-7-5-4-6-8-20)11-13-28(21,2)27(23)25(32)16-29(24,30)3/h4-9,15,23-24,27,34H,10-14,16-18H2,1-3H3/t23-,24-,27+,28-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=164.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.612 g/mol
• logS: -4.96059
• SlogP: 4.9685
• Reactive groups: 1

Topological Properties

• Globularity: 0.0455058
• Sterimol/B1: 2.27168
• Sterimol/B2: 2.59381
• Sterimol/B3: 4.80036
• Sterimol/B4: 8.65497
• Sterimol/L: 23.4766

Surface and Volume Properties

• Accessible surface: 774.272
• Positive charged surface: 489.427
• Negative charged surface: 284.845
• Volume: 478
• Hydrophobic surface: 605.454
• Hydrophilic surface: 168.818

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0