MMsINC Database Search


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MMsINC code: MMs02240273

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O(C)c1c2c(cc(OC)c1C)C(=O)C(=CC2=O)C

InChI:

InChI=1/C14H14O4/c1-7-5-10(15)12-9(13(7)16)6-11(17-3)8(2)14(12)18-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4372 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.92754	SlogP: 2.33752	Reactive groups: 1

Topological Properties
Globularity: 0.041991	Sterimol/B1: 2.52972	Sterimol/B2: 3.08536	Sterimol/B3: 5.00715
Sterimol/B4: 6.15814	Sterimol/L: 12.2089

Surface and Volume Properties
Accessible surface: 445.707	Positive charged surface: 311.983	Negative charged surface: 133.724	Volume: 233.25
Hydrophobic surface: 371.774	Hydrophilic surface: 73.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.