MMsINC Database Search


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MMsINC code: MMs00109544

Type: Neutral
Formula: C₁₉H₁₀O₅

SMILES:

O1c2c(C=C(C(=O)C3=Cc4c(OC3=O)cccc4)C1=O)cccc2

InChI:

InChI=1/C19H10O5/c20-17(13-9-11-5-1-3-7-15(11)23-18(13)21)14-10-12-6-2-4-8-16(12)24-19(14)22/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4902 kcal/mol

Physical Properties
Molecular Weight: 318.284 g/mol	logS: -6.30199	SlogP: 2.5607	Reactive groups: 1

Topological Properties
Globularity: 0.0448361	Sterimol/B1: 2.097	Sterimol/B2: 3.82771	Sterimol/B3: 4.5881
Sterimol/B4: 5.38143	Sterimol/L: 16.7478

Surface and Volume Properties
Accessible surface: 522.192	Positive charged surface: 251.489	Negative charged surface: 270.703	Volume: 279.375
Hydrophobic surface: 394.522	Hydrophilic surface: 127.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.