IBS-ZINC02152382

MMsINC code: MMs01796147

• Type: Neutral
• Formula: C₂₄H₂₁NO₆
• SMILES: O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CC(=O)NCCCC(O)=O)C1=O
• InChI: InChI=1/C24H21NO6/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-30-20(18)12-21(16)31-24(29)17(14)11-22(26)25-9-5-8-23(27)28/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3,(H,25,26)(H,27,28)

Potential Energy
Epot(MMFF94)=81.2445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.433 g/mol
• logS: -7.11672
• SlogP: 4.1634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370376
• Sterimol/B1: 2.33337
• Sterimol/B2: 4.5892
• Sterimol/B3: 5.37947
• Sterimol/B4: 6.27607
• Sterimol/L: 21.4083

Surface and Volume Properties

• Accessible surface: 704.72
• Positive charged surface: 409.848
• Negative charged surface: 289.983
• Volume: 383.5
• Hydrophobic surface: 499.821
• Hydrophilic surface: 204.899

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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