MMsINC Database Search


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MMsINC code: MMs03522540

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(ccc3oc(C)c(c23)COC)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2437 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.97632	SlogP: 3.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0344908	Sterimol/B1: 2.65531	Sterimol/B2: 3.03919	Sterimol/B3: 5.17244
Sterimol/B4: 5.21067	Sterimol/L: 12.7854

Surface and Volume Properties
Accessible surface: 472.372	Positive charged surface: 301.576	Negative charged surface: 164.973	Volume: 243.375
Hydrophobic surface: 395.393	Hydrophilic surface: 76.979

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.