MMsINC Database Search


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MMsINC code: MMs01701968

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)\C=C\C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C19H14ClNO3/c20-14-5-3-4-13(10-14)8-9-19(23)24-12-18(22)16-11-21-17-7-2-1-6-15(16)17/h1-11,21H,12H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8339 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -5.39587	SlogP: 4.2606	Reactive groups: 0

Topological Properties
Globularity: 0.00149141	Sterimol/B1: 2.3735	Sterimol/B2: 2.37661	Sterimol/B3: 3.39839
Sterimol/B4: 6.25731	Sterimol/L: 19.8541

Surface and Volume Properties
Accessible surface: 601.315	Positive charged surface: 273.079	Negative charged surface: 322.393	Volume: 311.125
Hydrophobic surface: 479.955	Hydrophilic surface: 121.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.