MMsINC Database Search


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MMsINC code: MMs00302084

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₃

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)\C=C\C(=O)c1occc1

InChI:

InChI=1/C17H10Cl2O3/c18-13-4-1-3-12(17(13)19)15-9-7-11(22-15)6-8-14(20)16-5-2-10-21-16/h1-10H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8741 kcal/mol

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

Topological Properties
Globularity: 0.0299842	Sterimol/B1: 2.24244	Sterimol/B2: 2.71149	Sterimol/B3: 4.83874
Sterimol/B4: 7.54326	Sterimol/L: 17.2201

Surface and Volume Properties
Accessible surface: 560.902	Positive charged surface: 223.149	Negative charged surface: 337.753	Volume: 285.125
Hydrophobic surface: 515.219	Hydrophilic surface: 45.683

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.