MMsINC Database Search


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MMsINC code: MMs00076911

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(cc(OC)c(OCC=C(C)C)c2O)C=CC1=O

InChI:

InChI=1/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1437 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.66684	SlogP: 2.678	Reactive groups: 0

Topological Properties
Globularity: 0.0449937	Sterimol/B1: 2.32649	Sterimol/B2: 4.21407	Sterimol/B3: 5.01105
Sterimol/B4: 5.1242	Sterimol/L: 15.521

Surface and Volume Properties
Accessible surface: 513.566	Positive charged surface: 332.012	Negative charged surface: 181.554	Volume: 260.375
Hydrophobic surface: 378.306	Hydrophilic surface: 135.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.