MMsINC Database Search


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MMsINC code: MMs02755879

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(cccc2)C(=O)C(C)=C1c1cc(O)c(O)cc1

InChI:

InChI=1/C16H12O4/c1-9-15(19)11-4-2-3-5-14(11)20-16(9)10-6-7-12(17)13(18)8-10/h2-8,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8015 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.84154	SlogP: 3.1041	Reactive groups: 1

Topological Properties
Globularity: 0.0483684	Sterimol/B1: 2.24123	Sterimol/B2: 2.69673	Sterimol/B3: 3.5393
Sterimol/B4: 6.9358	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 481.528	Positive charged surface: 275.521	Negative charged surface: 206.007	Volume: 244.5
Hydrophobic surface: 346.615	Hydrophilic surface: 134.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.