MMsINC Database Search


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MMsINC code: MMs01828078

Type: Neutral
Formula: C₁₅H₈ClIO₃

SMILES:

Ic1oc(cc1)\C=C\1/C=C(OC/1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C15H8ClIO3/c16-11-3-1-9(2-4-11)13-8-10(15(18)20-13)7-12-5-6-14(17)19-12/h1-8H/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0053 kcal/mol

Physical Properties
Molecular Weight: 398.583 g/mol	logS: -6.87898	SlogP: 4.5189	Reactive groups: 0

Topological Properties
Globularity: 1.72997e-07	Sterimol/B1: 2.35613	Sterimol/B2: 2.35987	Sterimol/B3: 4.03427
Sterimol/B4: 5.03403	Sterimol/L: 17.3767

Surface and Volume Properties
Accessible surface: 527.709	Positive charged surface: 196.271	Negative charged surface: 331.439	Volume: 272.75
Hydrophobic surface: 481.433	Hydrophilic surface: 46.276

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.