MMsINC Database Search


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MMsINC code: MMs02579225

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C21H14O4/c1-12-8-9-14-17(22)11-19(25-18(14)10-12)15-6-2-4-13-5-3-7-16(20(13)15)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)=123.998 kcal/mol

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

Topological Properties
Globularity: 0.0971668	Sterimol/B1: 2.43112	Sterimol/B2: 3.27231	Sterimol/B3: 4.98781
Sterimol/B4: 6.36867	Sterimol/L: 14.4515

Surface and Volume Properties
Accessible surface: 522.31	Positive charged surface: 276.5	Negative charged surface: 235.719	Volume: 304.125
Hydrophobic surface: 438.049	Hydrophilic surface: 84.261

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

MMs02579226
OTAVA-ZINC01993284