NCID-ZINC05724402

MMsINC code: MMs02491040

• Type: Neutral
• Formula: C₃₈H₅₂O₅
• SMILES: Oc1cc(ccc1O)CC1C(=O)C2(CC=C(C)C)C(C)(C)C(CC(CC(C(C)=C)CC=C(C)C)(C2=O)C1=O)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/h11-13,16-17,20,28-30,39-40H,7,14-15,18-19,21-22H2,1-6,8-10H3/t28-,29-,30-,37-,38+/m1/s1

Potential Energy
Epot(MMFF94)=239.732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.829 g/mol
• logS: -10.1797
• SlogP: 8.64757
• Reactive groups: 0

Topological Properties

• Globularity: 0.457873
• Sterimol/B1: 2.51234
• Sterimol/B2: 4.03293
• Sterimol/B3: 9.46361
• Sterimol/B4: 9.93924
• Sterimol/L: 16.8924

Surface and Volume Properties

• Accessible surface: 846.093
• Positive charged surface: 552.914
• Negative charged surface: 293.18
• Volume: 611.5
• Hydrophobic surface: 657.316
• Hydrophilic surface: 188.777

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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