MMsINC Database Search


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MMsINC code: MMs03942873

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

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

InChI:

InChI=1/C16H16ClNO2/c1-11(19)13-3-2-4-15(10-13)18-16(20)9-12-5-7-14(17)8-6-12/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5831 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.24886	SlogP: 3.66997	Reactive groups: 0

Topological Properties
Globularity: 0.0610993	Sterimol/B1: 2.88622	Sterimol/B2: 3.25359	Sterimol/B3: 4.47856
Sterimol/B4: 5.20507	Sterimol/L: 17.5687

Surface and Volume Properties
Accessible surface: 544.891	Positive charged surface: 303.893	Negative charged surface: 240.998	Volume: 274.625
Hydrophobic surface: 439.907	Hydrophilic surface: 104.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.