MMsINC Database Search


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MMsINC code: MMs02771193

Type: Neutral
Formula: C₂₁H₁₃Cl₂NO₃

SMILES:

Clc1ccc(cc1C(OC)=O)-c1oc(cc1)\C=C(\C#N)/c1ccc(Cl)cc1

InChI:

InChI=1/C21H13Cl2NO3/c1-26-21(25)18-11-14(4-8-19(18)23)20-9-7-17(27-20)10-15(12-24)13-2-5-16(22)6-3-13/h2-11H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4464 kcal/mol

Physical Properties
Molecular Weight: 398.245 g/mol	logS: -8.01618	SlogP: 6.10418	Reactive groups: 0

Topological Properties
Globularity: 0.0962035	Sterimol/B1: 2.41187	Sterimol/B2: 2.69591	Sterimol/B3: 5.03418
Sterimol/B4: 8.41146	Sterimol/L: 14.8625

Surface and Volume Properties
Accessible surface: 569.067	Positive charged surface: 276.89	Negative charged surface: 292.177	Volume: 351.5
Hydrophobic surface: 471.496	Hydrophilic surface: 97.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.