MMsINC Database Search


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MMsINC code: MMs02263663

Type: Neutral
Formula: C₁₄H₈O₄

SMILES:

Oc1c2c(cc3c1c(O)ccc3)C(=O)C=CC2=O

InChI:

InChI=1/C14H8O4/c15-9-4-5-11(17)13-8(9)6-7-2-1-3-10(16)12(7)14(13)18/h1-6,16,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7329 kcal/mol

Physical Properties
Molecular Weight: 240.214 g/mol	logS: -3.80334	SlogP: 2.1862	Reactive groups: 1

Topological Properties
Globularity: 0.00835154	Sterimol/B1: 2.23101	Sterimol/B2: 2.32626	Sterimol/B3: 3.27588
Sterimol/B4: 5.48453	Sterimol/L: 12.328

Surface and Volume Properties
Accessible surface: 410.159	Positive charged surface: 207.196	Negative charged surface: 191.596	Volume: 207.875
Hydrophobic surface: 260.332	Hydrophilic surface: 149.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.