NCID-ZINC05724402

MMsINC code: MMs02491041

• Type: Tautomer
• Formula: C₃₈H₅₂O₅
• SMILES: OC=1C2(CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C2=O)C(=O)C=1Cc1cc(O)c(O)cc1)CC(C(C)=C)CC=C(C)C
• InChI: InChI=1/C38H52O5/c1-23(2)11-14-28(26(7)8)21-37-22-29(15-12-24(3)4)36(9,10)38(35(37)43,18-17-25(5)6)34(42)30(33(37)41)19-27-13-16-31(39)32(40)20-27/h11-13,16-17,20,28-29,39-41H,7,14-15,18-19,21-22H2,1-6,8-10H3/t28-,29-,37-,38+/m1/s1

Potential Energy
Epot(MMFF94)=395.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.829 g/mol
• logS: -10.2814
• SlogP: 9.27437
• Reactive groups: 1

Topological Properties

• Globularity: 0.401639
• Sterimol/B1: 3.94057
• Sterimol/B2: 4.27027
• Sterimol/B3: 7.58517
• Sterimol/B4: 10.5567
• Sterimol/L: 16.7051

Surface and Volume Properties

• Accessible surface: 861.173
• Positive charged surface: 566.333
• Negative charged surface: 294.84
• Volume: 607
• Hydrophobic surface: 680.805
• Hydrophilic surface: 180.368

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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