NCID-ZINC01570069

MMsINC code: MMs02230512

• Type: Neutral
• Formula: C₂₁H₁₉NO₆
• SMILES: O(CC)C(=O)NC12c3c(C(c4c1cccc4)C(C(O)=O)C2C(O)=O)cccc3
• InChI: InChI=1/C21H19NO6/c1-2-28-20(27)22-21-13-9-5-3-7-11(13)15(12-8-4-6-10-14(12)21)16(18(23)24)17(21)19(25)26/h3-10,15-17H,2H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t15-,16-,17-,21-/m1/s1

Potential Energy
Epot(MMFF94)=63.5522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.384 g/mol
• logS: -3.38841
• SlogP: 2.8483
• Reactive groups: 0

Topological Properties

• Globularity: 0.296442
• Sterimol/B1: 4.43565
• Sterimol/B2: 5.28646
• Sterimol/B3: 5.42174
• Sterimol/B4: 5.64289
• Sterimol/L: 14.7933

Surface and Volume Properties

• Accessible surface: 580.523
• Positive charged surface: 360.025
• Negative charged surface: 220.498
• Volume: 335.125
• Hydrophobic surface: 375.379
• Hydrophilic surface: 205.144

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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