MMsINC Database Search


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MMsINC code: MMs01483748

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C16H14ClNO3/c1-11-3-2-4-14(9-11)18-15(19)10-21-16(20)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8278 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.97125	SlogP: 3.44392	Reactive groups: 0

Topological Properties
Globularity: 0.017645	Sterimol/B1: 2.25505	Sterimol/B2: 3.62376	Sterimol/B3: 3.6885
Sterimol/B4: 4.81976	Sterimol/L: 18.729

Surface and Volume Properties
Accessible surface: 556.914	Positive charged surface: 285.914	Negative charged surface: 271	Volume: 278.625
Hydrophobic surface: 470.757	Hydrophilic surface: 86.157

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.