MMsINC Database Search


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MMsINC code: MMs00714634

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)C(OCCCC)=O)C

InChI:

InChI=1/C20H21Cl2NO4/c1-3-4-11-26-20(25)14-5-8-16(9-6-14)23-19(24)13(2)27-18-10-7-15(21)12-17(18)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1517 kcal/mol

Physical Properties
Molecular Weight: 410.297 g/mol	logS: -6.65341	SlogP: 5.3563	Reactive groups: 0

Topological Properties
Globularity: 0.0154474	Sterimol/B1: 3.34833	Sterimol/B2: 3.36949	Sterimol/B3: 3.66471
Sterimol/B4: 5.51862	Sterimol/L: 24.4855

Surface and Volume Properties
Accessible surface: 711.146	Positive charged surface: 374.048	Negative charged surface: 337.098	Volume: 373.875
Hydrophobic surface: 593.167	Hydrophilic surface: 117.979

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

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.