MMsINC Database Search


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MMsINC code: MMs03302658

Type: Neutral
Formula: C₂₃H₁₄Cl₂O₃

SMILES:

Clc1ccccc1-c1oc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccccc1Cl

InChI:

InChI=1/C23H14Cl2O3/c24-18-7-3-1-5-16(18)21-12-10-15(27-21)9-11-20(26)23-14-13-22(28-23)17-6-2-4-8-19(17)25/h1-14H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0512 kcal/mol

Physical Properties
Molecular Weight: 409.268 g/mol	logS: -9.72559	SlogP: 7.4095	Reactive groups: 1

Topological Properties
Globularity: 0.0378257	Sterimol/B1: 2.51442	Sterimol/B2: 3.43629	Sterimol/B3: 4.94176
Sterimol/B4: 8.3443	Sterimol/L: 16.4997

Surface and Volume Properties
Accessible surface: 673.082	Positive charged surface: 300.846	Negative charged surface: 372.236	Volume: 365.25
Hydrophobic surface: 630.979	Hydrophilic surface: 42.103

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.