MMsINC Database Search


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MMsINC code: MMs00774289

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5187 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -5.0064	SlogP: 3.90734	Reactive groups: 0

Topological Properties
Globularity: 0.0214084	Sterimol/B1: 2.47541	Sterimol/B2: 3.00541	Sterimol/B3: 4.08748
Sterimol/B4: 5.58281	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 526.516	Positive charged surface: 262.531	Negative charged surface: 263.986	Volume: 274.5
Hydrophobic surface: 411.445	Hydrophilic surface: 115.071

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00774290
CHEMBRIDGE-ZINC04649223