MMsINC Database Search


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MMsINC code: MMs00512270

Type: Neutral
Formula: C₁₉H₁₆ClNO₅

SMILES:

Clc1ccc(cc1C(OCC)=O)-c1oc(cc1)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C19H16ClNO5/c1-3-24-18(22)13(11-21)9-14-6-8-17(26-14)12-5-7-16(20)15(10-12)19(23)25-4-2/h5-10H,3-4H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5566 kcal/mol

Physical Properties
Molecular Weight: 373.792 g/mol	logS: -6.57658	SlogP: 4.24678	Reactive groups: 0

Topological Properties
Globularity: 0.00948854	Sterimol/B1: 2.37543	Sterimol/B2: 2.3773	Sterimol/B3: 2.56866
Sterimol/B4: 11.0244	Sterimol/L: 17.6146

Surface and Volume Properties
Accessible surface: 636.209	Positive charged surface: 370.071	Negative charged surface: 266.138	Volume: 336.75
Hydrophobic surface: 481.94	Hydrophilic surface: 154.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.