MMsINC Database Search


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MMsINC code: MMs00521883

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1C2=C(C(CC1=O)c1cc(ccc1)C)C(Oc1c2cccc1)=O

InChI:

InChI=1/C19H14O4/c1-11-5-4-6-12(9-11)14-10-16(20)23-18-13-7-2-3-8-15(13)22-19(21)17(14)18/h2-9,14H,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3044 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.78313	SlogP: 3.35582	Reactive groups: 0

Topological Properties
Globularity: 0.0919792	Sterimol/B1: 2.27255	Sterimol/B2: 3.766	Sterimol/B3: 5.44191
Sterimol/B4: 6.82173	Sterimol/L: 15.334

Surface and Volume Properties
Accessible surface: 515.318	Positive charged surface: 292.116	Negative charged surface: 223.202	Volume: 281.125
Hydrophobic surface: 417.218	Hydrophilic surface: 98.1

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.