MMsINC Database Search


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MMsINC code: MMs01323860

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

o1cccc1C(OC(C(=O)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C19H14O4/c20-17(14-8-3-1-4-9-14)18(15-10-5-2-6-11-15)23-19(21)16-12-7-13-22-16/h1-13,18H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0416 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.38533	SlogP: 4.1561	Reactive groups: 0

Topological Properties
Globularity: 0.13947	Sterimol/B1: 2.54876	Sterimol/B2: 3.38936	Sterimol/B3: 4.14363
Sterimol/B4: 8.05113	Sterimol/L: 15.8323

Surface and Volume Properties
Accessible surface: 557.001	Positive charged surface: 269.804	Negative charged surface: 287.197	Volume: 291.875
Hydrophobic surface: 481.854	Hydrophilic surface: 75.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.