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MMsINC code: MMs02579221

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C21H14O4/c1-12-8-9-18-16(10-12)17(22)11-19(25-18)14-6-2-4-13-5-3-7-15(20(13)14)21(23)24/h2-11H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.257 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.86969	SlogP: 4.46262	Reactive groups: 1

Topological Properties
Globularity: 0.0693562	Sterimol/B1: 3.52428	Sterimol/B2: 3.9063	Sterimol/B3: 4.5453
Sterimol/B4: 4.95743	Sterimol/L: 15.2967

Surface and Volume Properties
Accessible surface: 513.254	Positive charged surface: 274.728	Negative charged surface: 230.084	Volume: 303.375
Hydrophobic surface: 428.189	Hydrophilic surface: 85.065

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

MMs02579222
OTAVA-ZINC01993282