MMsINC Database Search


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MMsINC code: MMs01264577

Type: Neutral
Formula: C₂₁H₁₄Cl₂O₂

SMILES:

Clc1cccc(Cl)c1CC(OC1c2c(-c3c1cccc3)cccc2)=O

InChI:

InChI=1/C21H14Cl2O2/c22-18-10-5-11-19(23)17(18)12-20(24)25-21-15-8-3-1-6-13(15)14-7-2-4-9-16(14)21/h1-11,21H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8547 kcal/mol

Physical Properties
Molecular Weight: 369.247 g/mol	logS: -7.61334	SlogP: 5.94457	Reactive groups: 1

Topological Properties
Globularity: 0.0357	Sterimol/B1: 3.11189	Sterimol/B2: 3.38881	Sterimol/B3: 3.41215
Sterimol/B4: 8.18862	Sterimol/L: 15.8279

Surface and Volume Properties
Accessible surface: 585.871	Positive charged surface: 252.282	Negative charged surface: 322.186	Volume: 332
Hydrophobic surface: 567.39	Hydrophilic surface: 18.481

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.