MMsINC Database Search


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MMsINC code: MMs02579232

Type: Ionized
Formula: C₂₂H₁₅O₄-

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C=C1c1c2c(ccc1)cccc2C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7941 kcal/mol

Physical Properties
Molecular Weight: 343.358 g/mol	logS: -7.60406	SlogP: 3.43634	Reactive groups: 1

Topological Properties
Globularity: 0.127296	Sterimol/B1: 4.48749	Sterimol/B2: 4.70843	Sterimol/B3: 5.23914
Sterimol/B4: 5.40921	Sterimol/L: 15.6804

Surface and Volume Properties
Accessible surface: 564.404	Positive charged surface: 283.239	Negative charged surface: 272.361	Volume: 322.375
Hydrophobic surface: 466.928	Hydrophilic surface: 97.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02579231
OTAVA-ZINC01993287