MMsINC Database Search


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MMsINC code: MMs00794104

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1c(cc(OCC(=O)Nc2ccc(O)cc2C(O)=O)cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9507 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.09437	SlogP: 3.37814	Reactive groups: 0

Topological Properties
Globularity: 0.0186205	Sterimol/B1: 2.46639	Sterimol/B2: 2.55576	Sterimol/B3: 3.69944
Sterimol/B4: 7.26533	Sterimol/L: 18.093

Surface and Volume Properties
Accessible surface: 588.955	Positive charged surface: 333.353	Negative charged surface: 255.602	Volume: 308.5
Hydrophobic surface: 408.298	Hydrophilic surface: 180.657

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00794105
CHEMBRIDGE-ZINC04826444