NCID-ZINC04962572

MMsINC code: MMs02419276

• Type: Neutral
• Formula: C₂₄H₂₇NO₆
• SMILES: O(CC=C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
• InChI: InChI=1/C24H27NO6/c1-6-11-31-20-10-8-16-17(13-19(20)27)18(25-14(2)26)9-7-15-12-21(28-3)23(29-4)24(30-5)22(15)16/h6,8,10,12-13,18H,1,7,9,11H2,2-5H3,(H,25,26)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=180.216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.481 g/mol
• logS: -4.67462
• SlogP: 3.14227
• Reactive groups: 1

Topological Properties

• Globularity: 0.206262
• Sterimol/B1: 2.22542
• Sterimol/B2: 2.89246
• Sterimol/B3: 6.62954
• Sterimol/B4: 9.897
• Sterimol/L: 18.2867

Surface and Volume Properties

• Accessible surface: 688.696
• Positive charged surface: 494.515
• Negative charged surface: 194.181
• Volume: 405.25
• Hydrophobic surface: 523.234
• Hydrophilic surface: 165.462

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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