MMsINC Database Search


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MMsINC code: MMs02126602

Type: Neutral
Formula: C₁₅H₈Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C15H8Cl2O2/c16-11-6-5-9(7-12(11)17)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1013 kcal/mol

Physical Properties
Molecular Weight: 291.133 g/mol	logS: -6.01707	SlogP: 4.6096	Reactive groups: 1

Topological Properties
Globularity: 4.49313e-07	Sterimol/B1: 2.09867	Sterimol/B2: 2.10028	Sterimol/B3: 3.99175
Sterimol/B4: 4.92204	Sterimol/L: 15.4123

Surface and Volume Properties
Accessible surface: 476.187	Positive charged surface: 180.313	Negative charged surface: 295.874	Volume: 246.5
Hydrophobic surface: 434.372	Hydrophilic surface: 41.815

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.