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MMsINC code: MMs02247251

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(cc(C)c(C)c2C(O)=O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H14O4/c1-10-8-13-14(19)9-15(12-6-4-3-5-7-12)22-17(13)16(11(10)2)18(20)21/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5491 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.46573	SlogP: 3.61784	Reactive groups: 1

Topological Properties
Globularity: 0.0134983	Sterimol/B1: 2.80699	Sterimol/B2: 2.93383	Sterimol/B3: 4.18734
Sterimol/B4: 6.47929	Sterimol/L: 15.0449

Surface and Volume Properties
Accessible surface: 512.175	Positive charged surface: 259.044	Negative charged surface: 253.131	Volume: 274.375
Hydrophobic surface: 391.142	Hydrophilic surface: 121.033

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

MMs02247252
NCID-ZINC01592890