MMsINC Database Search


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MMsINC code: MMs00591803

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C16H14ClNO3/c1-2-21-16(20)12-8-4-6-10-14(12)18-15(19)11-7-3-5-9-13(11)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)=82.8824 kcal/mol

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

Topological Properties
Globularity: 0.0344076	Sterimol/B1: 2.56193	Sterimol/B2: 3.2397	Sterimol/B3: 3.24719
Sterimol/B4: 8.84323	Sterimol/L: 14.7526

Surface and Volume Properties
Accessible surface: 536.279	Positive charged surface: 298.416	Negative charged surface: 237.863	Volume: 278.625
Hydrophobic surface: 466.366	Hydrophilic surface: 69.913

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.