MMsINC Database Search


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MMsINC code: MMs01308934

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

ClC=1C(Oc2c(cc(Cl)c(OCc3ccccc3)c2)C=1C)=O

InChI:

InChI=1/C17H12Cl2O3/c1-10-12-7-13(18)15(8-14(12)22-17(20)16(10)19)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2357 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.17135	SlogP: 5.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0467005	Sterimol/B1: 3.61465	Sterimol/B2: 3.62022	Sterimol/B3: 3.87996
Sterimol/B4: 6.45452	Sterimol/L: 17.334

Surface and Volume Properties
Accessible surface: 545.326	Positive charged surface: 240.781	Negative charged surface: 304.546	Volume: 290.125
Hydrophobic surface: 478.057	Hydrophilic surface: 67.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.