SIAL-ZINC05316868

MMsINC code: MMs03929379

• Type: Neutral
• Formula: C₂₁H₂₃NO₇
• SMILES: O(C)c1ccc(OC)cc1NC(=O)CC/C(/O)=C/C(=O)c1cc(OC)c(O)cc1
• InChI: InChI=1/C21H23NO7/c1-27-15-6-8-19(28-2)16(12-15)22-21(26)9-5-14(23)11-18(25)13-4-7-17(24)20(10-13)29-3/h4,6-8,10-12,23-24H,5,9H2,1-3H3,(H,22,26)/b14-11-

Potential Energy
Epot(MMFF94)=122.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.415 g/mol
• logS: -3.41915
• SlogP: 3.4615
• Reactive groups: 1

Topological Properties

• Globularity: 0.0373885
• Sterimol/B1: 2.51378
• Sterimol/B2: 3.40907
• Sterimol/B3: 4.43249
• Sterimol/B4: 8.88878
• Sterimol/L: 20.7181

Surface and Volume Properties

• Accessible surface: 707.359
• Positive charged surface: 510.485
• Negative charged surface: 196.873
• Volume: 371.75
• Hydrophobic surface: 534.334
• Hydrophilic surface: 173.025

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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