MMsINC Database Search


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MMsINC code: MMs02720057

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1OC(CC)C(=O)NC(C)c1cc(OC)ccc1

InChI:

InChI=1/C19H21Cl2NO3/c1-4-17(25-18-11-14(20)8-9-16(18)21)19(23)22-12(2)13-6-5-7-15(10-13)24-3/h5-12,17H,4H2,1-3H3,(H,22,23)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1217 kcal/mol

Physical Properties
Molecular Weight: 382.287 g/mol	logS: -5.75088	SlogP: 5.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0694083	Sterimol/B1: 2.41717	Sterimol/B2: 3.36287	Sterimol/B3: 5.62578
Sterimol/B4: 6.90605	Sterimol/L: 18.8418

Surface and Volume Properties
Accessible surface: 647.205	Positive charged surface: 345.872	Negative charged surface: 301.332	Volume: 351
Hydrophobic surface: 568.624	Hydrophilic surface: 78.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.