MMsINC Database Search


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MMsINC code: MMs01459710

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H15Cl2NO4/c1-23-13-5-2-11(3-6-13)9-20-16(21)10-24-17(22)14-7-4-12(18)8-15(14)19/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5301 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.22604	SlogP: 3.7416	Reactive groups: 0

Topological Properties
Globularity: 0.029885	Sterimol/B1: 2.86834	Sterimol/B2: 4.05152	Sterimol/B3: 4.56017
Sterimol/B4: 4.82355	Sterimol/L: 21.715

Surface and Volume Properties
Accessible surface: 629.614	Positive charged surface: 336.181	Negative charged surface: 293.432	Volume: 319.375
Hydrophobic surface: 533.8	Hydrophilic surface: 95.814

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.