MMsINC Database Search


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MMsINC code: MMs02392775

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₂

SMILES:

Clc1ccc(cc1)C1(O)c2c(cc(Cl)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H12Cl2O2/c21-13-7-5-12(6-8-13)20(24)17-4-2-1-3-15(17)19(23)16-11-14(22)9-10-18(16)20/h1-11,24H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5308 kcal/mol

Physical Properties
Molecular Weight: 355.22 g/mol	logS: -6.58759	SlogP: 5.1335	Reactive groups: 0

Topological Properties
Globularity: 0.292705	Sterimol/B1: 3.85415	Sterimol/B2: 4.27117	Sterimol/B3: 4.36512
Sterimol/B4: 8.63206	Sterimol/L: 13.0074

Surface and Volume Properties
Accessible surface: 538.579	Positive charged surface: 200.98	Negative charged surface: 337.599	Volume: 307.625
Hydrophobic surface: 480.346	Hydrophilic surface: 58.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.