MMsINC Database Search


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MMsINC code: MMs02187960

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

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

InChI:

InChI=1/C17H14O5/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.727 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.2873	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.0152708	Sterimol/B1: 2.17531	Sterimol/B2: 2.34661	Sterimol/B3: 2.97368
Sterimol/B4: 8.33194	Sterimol/L: 16.1158

Surface and Volume Properties
Accessible surface: 524.145	Positive charged surface: 351.537	Negative charged surface: 172.608	Volume: 273.375
Hydrophobic surface: 436.779	Hydrophilic surface: 87.366

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.