MMsINC Database Search


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MMsINC code: MMs00302083

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\C(=O)c1occc1

InChI:

InChI=1/C17H10Cl2O3/c18-11-3-6-14(19)13(10-11)16-8-5-12(22-16)4-7-15(20)17-2-1-9-21-17/h1-10H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5277 kcal/mol

Physical Properties
Molecular Weight: 333.17 g/mol	logS: -7.33041	SlogP: 5.7425	Reactive groups: 1

Topological Properties
Globularity: 0.0298573	Sterimol/B1: 3.60444	Sterimol/B2: 4.02163	Sterimol/B3: 4.05608
Sterimol/B4: 6.98177	Sterimol/L: 16.1396

Surface and Volume Properties
Accessible surface: 564.313	Positive charged surface: 219.241	Negative charged surface: 345.072	Volume: 286
Hydrophobic surface: 517.976	Hydrophilic surface: 46.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.