MMsINC Database Search


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MMsINC code: MMs01410452

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8391 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -6.37521	SlogP: 4.2887	Reactive groups: 0

Topological Properties
Globularity: 0.015004	Sterimol/B1: 2.5258	Sterimol/B2: 3.36305	Sterimol/B3: 4.61463
Sterimol/B4: 5.08802	Sterimol/L: 19.1129

Surface and Volume Properties
Accessible surface: 596.71	Positive charged surface: 291.012	Negative charged surface: 294.215	Volume: 310
Hydrophobic surface: 510.718	Hydrophilic surface: 85.992

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.