MMsINC Database Search


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MMsINC code: MMs00616745

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc(cc(OC)c1O)\C=C(/C(=O)Nc1ccc(O)cc1)\C#N

InChI:

InChI=1/C17H13ClN2O4/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-19)17(23)20-12-2-4-13(21)5-3-12/h2-8,21-22H,1H3,(H,20,23)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.261 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.30842	SlogP: 3.30548	Reactive groups: 0

Topological Properties
Globularity: 0.122177	Sterimol/B1: 2.22627	Sterimol/B2: 3.89946	Sterimol/B3: 6.89204
Sterimol/B4: 7.55723	Sterimol/L: 14.9473

Surface and Volume Properties
Accessible surface: 575.018	Positive charged surface: 326.937	Negative charged surface: 248.08	Volume: 301.25
Hydrophobic surface: 382.458	Hydrophilic surface: 192.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.