MMsINC Database Search


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MMsINC code: MMs00923051

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

O1c2cc(O)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C14H10O4/c1-17-9-3-5-10-11-4-2-8(15)6-13(11)18-14(16)12(10)7-9/h2-7,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1237 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -4.37999	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.010641	Sterimol/B1: 2.36692	Sterimol/B2: 2.41357	Sterimol/B3: 3.448
Sterimol/B4: 5.74123	Sterimol/L: 14.8026

Surface and Volume Properties
Accessible surface: 438.505	Positive charged surface: 255.25	Negative charged surface: 171.597	Volume: 215.875
Hydrophobic surface: 315.486	Hydrophilic surface: 123.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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.