MMsINC Database Search


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MMsINC code: MMs00702972

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(Oc1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0606 kcal/mol

Physical Properties
Molecular Weight: 355.217 g/mol	logS: -5.17841	SlogP: 4.7666	Reactive groups: 0

Topological Properties
Globularity: 0.0273243	Sterimol/B1: 2.41261	Sterimol/B2: 4.12295	Sterimol/B3: 4.40321
Sterimol/B4: 4.62714	Sterimol/L: 21.8817

Surface and Volume Properties
Accessible surface: 621.07	Positive charged surface: 329.502	Negative charged surface: 291.569	Volume: 316.625
Hydrophobic surface: 575.547	Hydrophilic surface: 45.523

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.