MMsINC Database Search


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MMsINC code: MMs03420918

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cc1c(occ1)c2C

InChI:

InChI=1/C15H12O5/c1-3-18-14(16)11-7-10-6-9-4-5-19-12(9)8(2)13(10)20-15(11)17/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9586 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -5.12177	SlogP: 2.60672	Reactive groups: 0

Topological Properties
Globularity: 0.0118103	Sterimol/B1: 2.4448	Sterimol/B2: 2.59096	Sterimol/B3: 4.05403
Sterimol/B4: 4.74763	Sterimol/L: 16.778

Surface and Volume Properties
Accessible surface: 494.5	Positive charged surface: 288.494	Negative charged surface: 199.515	Volume: 245.625
Hydrophobic surface: 377.16	Hydrophilic surface: 117.34

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.