MMsINC Database Search


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MMsINC code: MMs01410168

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H16ClNO5/c1-22-13-6-7-14(15(9-13)23-2)19-16(20)10-24-17(21)11-4-3-5-12(18)8-11/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2918 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0143815	Sterimol/B1: 2.40735	Sterimol/B2: 2.79068	Sterimol/B3: 3.28666
Sterimol/B4: 8.7253	Sterimol/L: 17.9382

Surface and Volume Properties
Accessible surface: 610.602	Positive charged surface: 380.451	Negative charged surface: 230.15	Volume: 312
Hydrophobic surface: 513.17	Hydrophilic surface: 97.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.