MMsINC Database Search


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MMsINC code: MMs02267373

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(C(=O)C=C1CCc1ccccc1)c(O)ccc2O

InChI:

InChI=1/C17H14O4/c18-13-8-9-14(19)17-16(13)15(20)10-12(21-17)7-6-11-4-2-1-3-5-11/h1-5,8-10,18-19H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.853 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.76798	SlogP: 3.18957	Reactive groups: 1

Topological Properties
Globularity: 0.0197525	Sterimol/B1: 2.67626	Sterimol/B2: 2.80394	Sterimol/B3: 4.41436
Sterimol/B4: 5.06283	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 519.949	Positive charged surface: 299.878	Negative charged surface: 220.071	Volume: 262.25
Hydrophobic surface: 387.858	Hydrophilic surface: 132.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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.