MMsINC Database Search


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MMsINC code: MMs02579229

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C22H16O4/c1-12-9-13(2)21-17(10-12)18(23)11-19(26-21)15-7-3-5-14-6-4-8-16(20(14)15)22(24)25/h3-11H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.754 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -7.03016	SlogP: 4.77104	Reactive groups: 1

Topological Properties
Globularity: 0.118331	Sterimol/B1: 3.58919	Sterimol/B2: 4.39549	Sterimol/B3: 4.43136
Sterimol/B4: 4.71132	Sterimol/L: 15.2873

Surface and Volume Properties
Accessible surface: 538.894	Positive charged surface: 295.959	Negative charged surface: 234.046	Volume: 320.125
Hydrophobic surface: 460.701	Hydrophilic surface: 78.193

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

MMs02579230
OTAVA-ZINC01993286