MMsINC Database Search


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MMsINC code: MMs03379843

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1CC2=C(C=C1C)C(=O)c1c(C2=O)c(O)cc(OC)c1

InChI:

InChI=1/C15H12O5/c1-7-3-9-11(6-20-7)15(18)13-10(14(9)17)4-8(19-2)5-12(13)16/h3-5,16H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3392 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -3.1054	SlogP: 2.0104	Reactive groups: 1

Topological Properties
Globularity: 0.0135828	Sterimol/B1: 2.35134	Sterimol/B2: 2.67491	Sterimol/B3: 3.41044
Sterimol/B4: 5.35246	Sterimol/L: 15.622

Surface and Volume Properties
Accessible surface: 466.721	Positive charged surface: 312.978	Negative charged surface: 153.743	Volume: 241.125
Hydrophobic surface: 325.619	Hydrophilic surface: 141.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.