NCID-ZINC04962570

MMsINC code: MMs02419274

• Type: Neutral
• Formula: C₂₄H₂₇NO₆
• SMILES: O(C)c1c(OC)c2C3=C(C(CC=C)=C(O)C(=O)C=C3)C(NC(=O)C)CCc2cc1OC
• InChI: InChI=1/C24H27NO6/c1-6-7-16-21-15(9-11-18(27)22(16)28)20-14(8-10-17(21)25-13(2)26)12-19(29-3)23(30-4)24(20)31-5/h6,9,11-12,17H,1,7-8,10H2,2-5H3,(H,25,26)(H,27,28)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=208.859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.481 g/mol
• logS: -4.7807
• SlogP: 3.44397
• Reactive groups: 1

Topological Properties

• Globularity: 0.257649
• Sterimol/B1: 2.24509
• Sterimol/B2: 4.70424
• Sterimol/B3: 5.13622
• Sterimol/B4: 7.25551
• Sterimol/L: 15.1922

Surface and Volume Properties

• Accessible surface: 621.251
• Positive charged surface: 456.265
• Negative charged surface: 164.986
• Volume: 400
• Hydrophobic surface: 476.24
• Hydrophilic surface: 145.011

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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