MMsINC Database Search


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MMsINC code: MMs02648456

Type: Neutral
Formula: C₁₄H₈Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)C(Oc1ccc(cc1)C=O)=O

InChI:

InChI=1/C14H8Cl2O3/c15-12-6-3-10(7-13(12)16)14(18)19-11-4-1-9(8-17)2-5-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1423 kcal/mol

Physical Properties
Molecular Weight: 295.121 g/mol	logS: -4.97363	SlogP: 4.0251	Reactive groups: 1

Topological Properties
Globularity: 0.0515911	Sterimol/B1: 2.47085	Sterimol/B2: 2.75057	Sterimol/B3: 3.82771
Sterimol/B4: 5.2473	Sterimol/L: 16.7505

Surface and Volume Properties
Accessible surface: 491.92	Positive charged surface: 203.722	Negative charged surface: 288.198	Volume: 247.25
Hydrophobic surface: 399.582	Hydrophilic surface: 92.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.