MMsINC Database Search


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MMsINC code: MMs02268668

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O1c2c(cc(C)c(C)c2C(O)=O)C(=O)C=C1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H14O6/c1-9-7-13-14(20)8-15(11-3-5-12(6-4-11)18(21)22)25-17(13)16(10(9)2)19(23)24/h3-8H,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1201 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -5.43513	SlogP: 3.31604	Reactive groups: 1

Topological Properties
Globularity: 0.00966076	Sterimol/B1: 2.82149	Sterimol/B2: 2.91988	Sterimol/B3: 4.38952
Sterimol/B4: 6.29781	Sterimol/L: 17.1678

Surface and Volume Properties
Accessible surface: 557.64	Positive charged surface: 282.42	Negative charged surface: 275.22	Volume: 299.375
Hydrophobic surface: 339.863	Hydrophilic surface: 217.777

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02268669
NCID-ZINC01620490