MMsINC Database Search


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MMsINC code: MMs00594153

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1c2c(C=C(C(Oc3ccccc3)=O)C1=O)cccc2

InChI:

InChI=1/C16H10O4/c17-15(19-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-16(13)18/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8948 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.92109	SlogP: 2.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0444597	Sterimol/B1: 3.35537	Sterimol/B2: 3.40631	Sterimol/B3: 3.51716
Sterimol/B4: 4.55053	Sterimol/L: 16.3373

Surface and Volume Properties
Accessible surface: 482.217	Positive charged surface: 248.983	Negative charged surface: 233.234	Volume: 243.5
Hydrophobic surface: 394.744	Hydrophilic surface: 87.473

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.