MMsINC Database Search


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MMsINC code: MMs00626882

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9206 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.53236	SlogP: 3.30777	Reactive groups: 0

Topological Properties
Globularity: 0.0600005	Sterimol/B1: 2.27034	Sterimol/B2: 3.66193	Sterimol/B3: 3.71623
Sterimol/B4: 8.1767	Sterimol/L: 15.7935

Surface and Volume Properties
Accessible surface: 553.287	Positive charged surface: 316.094	Negative charged surface: 237.193	Volume: 280.375
Hydrophobic surface: 474.863	Hydrophilic surface: 78.424

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.