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MMsINC code: MMs03500349

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄

SMILES:

Clc1cc(cc(OC)c1OCC(OC)=O)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H18ClN3O4/c1-12-4-5-16-17(6-12)25-21(24-16)14(10-23)7-13-8-15(22)20(18(9-13)27-2)29-11-19(26)28-3/h4-9H,11H2,1-3H3,(H,24,25)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.415 kcal/mol

Physical Properties
Molecular Weight: 411.845 g/mol	logS: -5.98778	SlogP: 4.1493	Reactive groups: 1

Topological Properties
Globularity: 0.0201689	Sterimol/B1: 2.98307	Sterimol/B2: 3.92019	Sterimol/B3: 4.28343
Sterimol/B4: 6.31305	Sterimol/L: 22.4298

Surface and Volume Properties
Accessible surface: 700.877	Positive charged surface: 435.062	Negative charged surface: 265.814	Volume: 371.875
Hydrophobic surface: 554.798	Hydrophilic surface: 146.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.