MMsINC Database Search


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MMsINC code: MMs00615958

Type: Neutral
Formula: C₁₆H₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C1=C(O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H8Cl2O3/c17-8-5-6-11(12(18)7-8)13-14(19)9-3-1-2-4-10(9)15(20)16(13)21/h1-7,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4574 kcal/mol

Physical Properties
Molecular Weight: 319.143 g/mol	logS: -5.56951	SlogP: 4.3417	Reactive groups: 1

Topological Properties
Globularity: 0.0756034	Sterimol/B1: 2.73221	Sterimol/B2: 3.24222	Sterimol/B3: 4.77143
Sterimol/B4: 6.13205	Sterimol/L: 15.624

Surface and Volume Properties
Accessible surface: 490.835	Positive charged surface: 191.837	Negative charged surface: 298.998	Volume: 263.625
Hydrophobic surface: 393.463	Hydrophilic surface: 97.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.