MMsINC Database Search


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MMsINC code: MMs03302663

Type: Neutral
Formula: C₂₃H₁₄Cl₂O₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1oc(cc1)-c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1531 kcal/mol

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

Topological Properties
Globularity: 0.0188007	Sterimol/B1: 2.19194	Sterimol/B2: 4.56204	Sterimol/B3: 5.02268
Sterimol/B4: 8.35899	Sterimol/L: 17.128

Surface and Volume Properties
Accessible surface: 674.983	Positive charged surface: 287.887	Negative charged surface: 387.096	Volume: 366.5
Hydrophobic surface: 633.312	Hydrophilic surface: 41.671

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.