MMsINC Database Search


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MMsINC code: MMs01284558

Type: Neutral
Formula: C₂₁H₁₇NO₇

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C21H17NO7/c1-26-14-3-4-15-13(9-27-19(15)8-14)7-21(25)29-10-17(23)12-2-5-18-16(6-12)22-20(24)11-28-18/h2-6,8-9H,7,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.941 kcal/mol

Physical Properties
Molecular Weight: 395.367 g/mol	logS: -5.82435	SlogP: 2.74087	Reactive groups: 1

Topological Properties
Globularity: 0.0398742	Sterimol/B1: 2.09491	Sterimol/B2: 3.05493	Sterimol/B3: 4.15637
Sterimol/B4: 8.09713	Sterimol/L: 21.1301

Surface and Volume Properties
Accessible surface: 660.368	Positive charged surface: 416.55	Negative charged surface: 240.556	Volume: 350
Hydrophobic surface: 479.769	Hydrophilic surface: 180.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.