MMsINC Database Search


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MMsINC code: MMs00446536

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)c2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2787 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.55392	SlogP: 2.7576	Reactive groups: 1

Topological Properties
Globularity: 0.0675068	Sterimol/B1: 2.28659	Sterimol/B2: 2.99583	Sterimol/B3: 4.97773
Sterimol/B4: 5.00716	Sterimol/L: 14.5645

Surface and Volume Properties
Accessible surface: 467.041	Positive charged surface: 227.134	Negative charged surface: 239.906	Volume: 241.125
Hydrophobic surface: 354.01	Hydrophilic surface: 113.031

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.