MMsINC Database Search


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MMsINC code: MMs02091713

Type: Neutral
Formula: C₂₁H₁₂Cl₂O₂

SMILES:

Clc1cc(ccc1)C1=C(c2cc(Cl)ccc2OC1=O)c1ccccc1

InChI:

InChI=1/C21H12Cl2O2/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-12-16(23)9-10-18(17)25-21(20)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.702 kcal/mol

Physical Properties
Molecular Weight: 367.231 g/mol	logS: -7.79456	SlogP: 5.68879	Reactive groups: 0

Topological Properties
Globularity: 0.128054	Sterimol/B1: 2.4493	Sterimol/B2: 3.30684	Sterimol/B3: 5.10535
Sterimol/B4: 8.89058	Sterimol/L: 14.3425

Surface and Volume Properties
Accessible surface: 564.778	Positive charged surface: 233.72	Negative charged surface: 331.058	Volume: 325
Hydrophobic surface: 511.016	Hydrophilic surface: 53.762

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.