MMsINC Database Search


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MMsINC code: MMs02214254

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(c(O)c(C)c(OC)c2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C17H14O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.209 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.39739	SlogP: 3.32542	Reactive groups: 1

Topological Properties
Globularity: 0.00813101	Sterimol/B1: 2.27456	Sterimol/B2: 2.50879	Sterimol/B3: 4.22441
Sterimol/B4: 6.1849	Sterimol/L: 15.0483

Surface and Volume Properties
Accessible surface: 503.526	Positive charged surface: 316.021	Negative charged surface: 187.505	Volume: 267.25
Hydrophobic surface: 426.35	Hydrophilic surface: 77.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.