MMsINC Database Search


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MMsINC code: MMs00261680

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3672 kcal/mol

Physical Properties
Molecular Weight: 410.297 g/mol	logS: -5.89467	SlogP: 5.3579	Reactive groups: 0

Topological Properties
Globularity: 0.00981676	Sterimol/B1: 2.56143	Sterimol/B2: 3.40896	Sterimol/B3: 4.15053
Sterimol/B4: 5.0421	Sterimol/L: 25.7821

Surface and Volume Properties
Accessible surface: 721.038	Positive charged surface: 398.519	Negative charged surface: 322.519	Volume: 370.25
Hydrophobic surface: 616.181	Hydrophilic surface: 104.857

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.