MMsINC Database Search


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MMsINC code: MMs00614214

Type: Tautomer
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C1N(C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H16ClNO3/c1-11-3-5-13(6-4-11)17(22)15-16(21(2)19(24)18(15)23)12-7-9-14(20)10-8-12/h3-10,16,23H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9556 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -5.07081	SlogP: 3.95202	Reactive groups: 1

Topological Properties
Globularity: 0.179213	Sterimol/B1: 3.3692	Sterimol/B2: 5.31288	Sterimol/B3: 5.63238
Sterimol/B4: 6.41399	Sterimol/L: 13.9551

Surface and Volume Properties
Accessible surface: 569.552	Positive charged surface: 300.402	Negative charged surface: 269.15	Volume: 314.625
Hydrophobic surface: 460.993	Hydrophilic surface: 108.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00614213
CHEMBRIDGE-ZINC00435490