MMsINC Database Search


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MMsINC code: MMs02569227

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C(C)=C1c1ccccc1C(O)=O

InChI:

InChI=1/C18H14O4/c1-10-7-8-15-14(9-10)16(19)11(2)17(22-15)12-5-3-4-6-13(12)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)=75.5993 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.00876	SlogP: 3.69952	Reactive groups: 1

Topological Properties
Globularity: 0.133312	Sterimol/B1: 3.90259	Sterimol/B2: 4.10069	Sterimol/B3: 4.47572
Sterimol/B4: 4.6941	Sterimol/L: 15.1356

Surface and Volume Properties
Accessible surface: 506.933	Positive charged surface: 293.956	Negative charged surface: 212.977	Volume: 275.5
Hydrophobic surface: 396.741	Hydrophilic surface: 110.192

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

MMs02569228
OTAVA-ZINC01933181