MMsINC Database Search


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MMsINC code: MMs02091915

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

O1c2c(cc3c(occ3)c2)C(OCC=C)=CC1=O

InChI:

InChI=1/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2169 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -4.79897	SlogP: 2.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0155502	Sterimol/B1: 2.16074	Sterimol/B2: 3.005	Sterimol/B3: 3.035
Sterimol/B4: 7.50858	Sterimol/L: 14.0942

Surface and Volume Properties
Accessible surface: 453.083	Positive charged surface: 231.701	Negative charged surface: 215.656	Volume: 221.875
Hydrophobic surface: 309.534	Hydrophilic surface: 143.549

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.