MMsINC Database Search


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MMsINC code: MMs02417113

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cccc(\C=C/C(=O)c2ccccc2O)c1O

InChI:

InChI=1/C16H14O4/c1-20-15-8-4-5-11(16(15)19)9-10-14(18)12-6-2-3-7-13(12)17/h2-10,17,19H,1H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.183 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28999	SlogP: 3.0025	Reactive groups: 1

Topological Properties
Globularity: 0.0461994	Sterimol/B1: 2.33783	Sterimol/B2: 3.2985	Sterimol/B3: 4.19281
Sterimol/B4: 5.53281	Sterimol/L: 15.9588

Surface and Volume Properties
Accessible surface: 495.458	Positive charged surface: 319.121	Negative charged surface: 176.337	Volume: 256.5
Hydrophobic surface: 393.423	Hydrophilic surface: 102.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.