MMsINC Database Search


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MMsINC code: MMs01324088

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O1c2cc(NC(=O)COC(=O)\C=C\c3cc(OC)c(OC)cc3)ccc2OC1

InChI:

InChI=1/C20H19NO7/c1-24-15-6-3-13(9-17(15)25-2)4-8-20(23)26-11-19(22)21-14-5-7-16-18(10-14)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,21,22)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.921 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.32472	SlogP: 2.6276	Reactive groups: 0

Topological Properties
Globularity: 0.00798331	Sterimol/B1: 1.969	Sterimol/B2: 2.68945	Sterimol/B3: 3.06111
Sterimol/B4: 7.56652	Sterimol/L: 22.2858

Surface and Volume Properties
Accessible surface: 683.08	Positive charged surface: 469.99	Negative charged surface: 213.089	Volume: 349
Hydrophobic surface: 517.798	Hydrophilic surface: 165.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.