MMsINC Database Search


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MMsINC code: MMs02940918

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCCC)C(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H16Cl2O4/c1-3-8-22-16-14(18)9-11(10-15(16)19)17(20)23-13-6-4-12(21-2)5-7-13/h4-7,9-10H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1317 kcal/mol

Physical Properties
Molecular Weight: 355.217 g/mol	logS: -5.59726	SlogP: 5.01	Reactive groups: 0

Topological Properties
Globularity: 0.029988	Sterimol/B1: 2.579	Sterimol/B2: 3.11423	Sterimol/B3: 5.05125
Sterimol/B4: 5.51943	Sterimol/L: 20.6614

Surface and Volume Properties
Accessible surface: 606.451	Positive charged surface: 333.883	Negative charged surface: 272.567	Volume: 314.125
Hydrophobic surface: 536.373	Hydrophilic surface: 70.078

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.