MMsINC Database Search


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MMsINC code: MMs02213329

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(cc3c(oc(C)c3CO)c2C)C(=CC1=O)C

InChI:

InChI=1/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2503 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.79161	SlogP: 3.13064	Reactive groups: 0

Topological Properties
Globularity: 0.0295055	Sterimol/B1: 1.969	Sterimol/B2: 2.39626	Sterimol/B3: 3.01193
Sterimol/B4: 7.92605	Sterimol/L: 13.1755

Surface and Volume Properties
Accessible surface: 474.149	Positive charged surface: 286.442	Negative charged surface: 182.143	Volume: 241.75
Hydrophobic surface: 349.26	Hydrophilic surface: 124.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.