MMsINC Database Search


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MMsINC code: MMs01641209

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)\C=C/1\CCc2[nH]c(C(OCC)=O)c(c2C\1=O)C

InChI:

InChI=1/C19H18ClNO3/c1-3-24-19(23)17-11(2)16-15(21-17)9-6-13(18(16)22)10-12-4-7-14(20)8-5-12/h4-5,7-8,10,21H,3,6,9H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0917 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.39165	SlogP: 4.36569	Reactive groups: 1

Topological Properties
Globularity: 0.0419846	Sterimol/B1: 2.18643	Sterimol/B2: 3.35789	Sterimol/B3: 3.78789
Sterimol/B4: 6.98689	Sterimol/L: 19.4702

Surface and Volume Properties
Accessible surface: 601.806	Positive charged surface: 347.511	Negative charged surface: 254.295	Volume: 320.875
Hydrophobic surface: 478.526	Hydrophilic surface: 123.28

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.