MMsINC Database Search


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MMsINC code: MMs01431634

Type: Neutral
Formula: C₂₀H₂₀ClNO₆

SMILES:

Clc1ccccc1CNC(=O)COC(=O)COc1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C20H20ClNO6/c1-13(23)14-7-8-17(18(9-14)26-2)27-12-20(25)28-11-19(24)22-10-15-5-3-4-6-16(15)21/h3-9H,10-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4722 kcal/mol

Physical Properties
Molecular Weight: 405.834 g/mol	logS: -4.88084	SlogP: 3.056	Reactive groups: 1

Topological Properties
Globularity: 0.0179636	Sterimol/B1: 2.05448	Sterimol/B2: 3.67074	Sterimol/B3: 4.53701
Sterimol/B4: 8.43826	Sterimol/L: 22.5253

Surface and Volume Properties
Accessible surface: 705.708	Positive charged surface: 418.445	Negative charged surface: 287.263	Volume: 364.875
Hydrophobic surface: 552.649	Hydrophilic surface: 153.059

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.