MMsINC Database Search


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MMsINC code: MMs02551766

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)\C=C\C(OCC)=O

InChI:

InChI=1/C15H12Cl2O3/c1-2-19-15(18)8-5-11-4-7-14(20-11)10-3-6-12(16)13(17)9-10/h3-9H,2H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3567 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -6.21497	SlogP: 4.8297	Reactive groups: 0

Topological Properties
Globularity: 0.00526383	Sterimol/B1: 2.375	Sterimol/B2: 2.37535	Sterimol/B3: 3.33847
Sterimol/B4: 7.00701	Sterimol/L: 18.1385

Surface and Volume Properties
Accessible surface: 550.004	Positive charged surface: 255.202	Negative charged surface: 294.802	Volume: 274.875
Hydrophobic surface: 481.281	Hydrophilic surface: 68.723

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.