MMsINC Database Search


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MMsINC code: MMs00153489

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2cc(OC)c(OC)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C19H21ClN2O4/c1-24-17-6-3-13(11-18(17)25-2)19(23)21-14-4-5-16(15(20)12-14)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.294 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -4.40881	SlogP: 3.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0285156	Sterimol/B1: 2.00244	Sterimol/B2: 3.53537	Sterimol/B3: 3.6567
Sterimol/B4: 7.49543	Sterimol/L: 19.3356

Surface and Volume Properties
Accessible surface: 633.682	Positive charged surface: 452.171	Negative charged surface: 181.511	Volume: 345.75
Hydrophobic surface: 556.192	Hydrophilic surface: 77.49

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.