MMsINC Database Search


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MMsINC code: MMs01323239

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COC(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O7/c1-26-14-6-4-13(5-7-14)20(25)21-11-19(24)29-12-18(23)22-16-10-15(27-2)8-9-17(16)28-3/h4-10H,11-12H2,1-3H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.865 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.08675	SlogP: 1.6241	Reactive groups: 1

Topological Properties
Globularity: 0.0093912	Sterimol/B1: 2.46609	Sterimol/B2: 3.61272	Sterimol/B3: 4.28304
Sterimol/B4: 7.23452	Sterimol/L: 22.7633

Surface and Volume Properties
Accessible surface: 716.994	Positive charged surface: 516.777	Negative charged surface: 200.217	Volume: 371.125
Hydrophobic surface: 553.467	Hydrophilic surface: 163.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.