MMsINC Database Search


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MMsINC code: MMs01413602

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)COC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C17H15ClN2O4/c1-23-13-7-4-12(5-8-13)6-9-16(22)24-11-15(21)20-14-3-2-10-19-17(14)18/h2-10H,11H2,1H3,(H,20,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.376 kcal/mol

Physical Properties
Molecular Weight: 346.77 g/mol	logS: -4.10665	SlogP: 2.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0076174	Sterimol/B1: 2.41253	Sterimol/B2: 2.8074	Sterimol/B3: 3.12475
Sterimol/B4: 6.7256	Sterimol/L: 20.1906

Surface and Volume Properties
Accessible surface: 620.675	Positive charged surface: 355.68	Negative charged surface: 264.995	Volume: 311.75
Hydrophobic surface: 501.682	Hydrophilic surface: 118.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.