MMsINC Database Search


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MMsINC code: MMs01435158

Type: Neutral
Formula: C₂₀H₂₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)C(=O)NCCC(C)C

InChI:

InChI=1/C20H23Cl2NO3/c1-13(2)8-9-23-20(24)14-5-7-18(19(10-14)25-3)26-12-15-4-6-16(21)11-17(15)22/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9737 kcal/mol

Physical Properties
Molecular Weight: 396.314 g/mol	logS: -6.42767	SlogP: 5.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0130787	Sterimol/B1: 2.40495	Sterimol/B2: 3.76316	Sterimol/B3: 3.88092
Sterimol/B4: 8.39631	Sterimol/L: 21.8484

Surface and Volume Properties
Accessible surface: 684.683	Positive charged surface: 390.46	Negative charged surface: 294.223	Volume: 369
Hydrophobic surface: 590.829	Hydrophilic surface: 93.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.