MMsINC Database Search


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MMsINC code: MMs01350548

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

o1cccc1\C=C\C(Oc1cc(Oc2ccccc2)ccc1)=O

InChI:

InChI=1/C19H14O4/c20-19(12-11-15-10-5-13-21-15)23-18-9-4-8-17(14-18)22-16-6-2-1-3-7-16/h1-14H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1976 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.53904	SlogP: 4.6907	Reactive groups: 0

Topological Properties
Globularity: 0.0522852	Sterimol/B1: 2.32816	Sterimol/B2: 3.15053	Sterimol/B3: 4.49058
Sterimol/B4: 7.88713	Sterimol/L: 17.173

Surface and Volume Properties
Accessible surface: 574.699	Positive charged surface: 295.331	Negative charged surface: 279.368	Volume: 293.125
Hydrophobic surface: 535.333	Hydrophilic surface: 39.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.