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MMsINC code: MMs02287776

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O=C/1c2c3CCCc3ccc2C\C\1=C\c1ccccc1C(O)=O

InChI:

InChI=1/C20H16O3/c21-19-15(10-13-4-1-2-6-17(13)20(22)23)11-14-9-8-12-5-3-7-16(12)18(14)19/h1-2,4,6,8-10H,3,5,7,11H2,(H,22,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7836 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.48739	SlogP: 3.69581	Reactive groups: 1

Topological Properties
Globularity: 0.0649575	Sterimol/B1: 2.11911	Sterimol/B2: 2.46335	Sterimol/B3: 4.70872
Sterimol/B4: 7.15539	Sterimol/L: 14.6966

Surface and Volume Properties
Accessible surface: 533.745	Positive charged surface: 348.422	Negative charged surface: 185.323	Volume: 292
Hydrophobic surface: 431.607	Hydrophilic surface: 102.138

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

MMs02287777
NCID-ZINC01647251