MMsINC Database Search


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MMsINC code: MMs01442568

Type: Neutral
Formula: C₂₀H₁₆ClNO₄

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2ccc3c(cccc3)c2O)cc1

InChI:

InChI=1/C20H16ClNO4/c1-12-10-14(21)7-9-17(12)22-18(23)11-26-20(25)16-8-6-13-4-2-3-5-15(13)19(16)24/h2-10,24H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.201 kcal/mol

Physical Properties
Molecular Weight: 369.804 g/mol	logS: -6.17373	SlogP: 4.30272	Reactive groups: 0

Topological Properties
Globularity: 0.0103354	Sterimol/B1: 2.22892	Sterimol/B2: 2.36312	Sterimol/B3: 3.35951
Sterimol/B4: 6.71131	Sterimol/L: 20.042

Surface and Volume Properties
Accessible surface: 621.239	Positive charged surface: 323.152	Negative charged surface: 288.068	Volume: 330.125
Hydrophobic surface: 517.45	Hydrophilic surface: 103.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.