MMsINC Database Search


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MMsINC code: MMs00643403

Type: Neutral
Formula: C₂₁H₁₅Cl₂NO₄

SMILES:

Clc1ccc(cc1)C(OCc1nc(ccc1)COC(=O)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C21H15Cl2NO4/c22-16-8-4-14(5-9-16)20(25)27-12-18-2-1-3-19(24-18)13-28-21(26)15-6-10-17(23)11-7-15/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0104 kcal/mol

Physical Properties
Molecular Weight: 416.26 g/mol	logS: -6.20042	SlogP: 5.6352	Reactive groups: 0

Topological Properties
Globularity: 0.0022647	Sterimol/B1: 2.37555	Sterimol/B2: 2.37614	Sterimol/B3: 3.13677
Sterimol/B4: 5.44913	Sterimol/L: 23.3275

Surface and Volume Properties
Accessible surface: 685.177	Positive charged surface: 299.673	Negative charged surface: 385.504	Volume: 367.375
Hydrophobic surface: 588.716	Hydrophilic surface: 96.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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.