MMsINC Database Search


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MMsINC code: MMs01483764

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H14ClNO3/c20-15-10-8-14(9-11-15)19(23)24-12-18(22)21-17-7-3-5-13-4-1-2-6-16(13)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)=97.6197 kcal/mol

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

Topological Properties
Globularity: 0.0118879	Sterimol/B1: 2.20626	Sterimol/B2: 3.43857	Sterimol/B3: 3.54773
Sterimol/B4: 6.11316	Sterimol/L: 19.5106

Surface and Volume Properties
Accessible surface: 587.369	Positive charged surface: 278.821	Negative charged surface: 298.19	Volume: 310.25
Hydrophobic surface: 513.656	Hydrophilic surface: 73.713

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.