MMsINC Database Search


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MMsINC code: MMs00639620

Type: Neutral
Formula: C₁₄H₁₀ClIO₃

SMILES:

Ic1cc(ccc1OC)C(Oc1ccc(Cl)cc1)=O

InChI:

InChI=1/C14H10ClIO3/c1-18-13-7-2-9(8-12(13)16)14(17)19-11-5-3-10(15)4-6-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4442 kcal/mol

Physical Properties
Molecular Weight: 388.588 g/mol	logS: -5.27513	SlogP: 4.1724	Reactive groups: 0

Topological Properties
Globularity: 0.0467301	Sterimol/B1: 3.12596	Sterimol/B2: 3.14359	Sterimol/B3: 3.74613
Sterimol/B4: 6.02352	Sterimol/L: 17.5116

Surface and Volume Properties
Accessible surface: 537.166	Positive charged surface: 236.014	Negative charged surface: 301.151	Volume: 270.125
Hydrophobic surface: 503.605	Hydrophilic surface: 33.561

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.