MMsINC Database Search


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MMsINC code: MMs00082365

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C16H14ClNO3/c1-2-21-16(20)11-6-5-7-12(10-11)18-15(19)13-8-3-4-9-14(13)17/h3-10H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7254 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.7981	SlogP: 3.769	Reactive groups: 0

Topological Properties
Globularity: 0.0177999	Sterimol/B1: 2.6321	Sterimol/B2: 3.48285	Sterimol/B3: 3.86034
Sterimol/B4: 6.32825	Sterimol/L: 17.5821

Surface and Volume Properties
Accessible surface: 548.205	Positive charged surface: 299.34	Negative charged surface: 248.864	Volume: 277.75
Hydrophobic surface: 457.055	Hydrophilic surface: 91.15

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.