MMsINC Database Search


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MMsINC code: MMs02579228

Type: Ionized
Formula: C₂₂H₁₅O₄-

SMILES:

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

InChI:

InChI=1/C22H16O4/c1-12-9-13(2)20-17(23)11-18(26-19(20)10-12)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)=95.839 kcal/mol

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

Topological Properties
Globularity: 0.164779	Sterimol/B1: 2.22249	Sterimol/B2: 2.67885	Sterimol/B3: 5.81688
Sterimol/B4: 6.61392	Sterimol/L: 14.8241

Surface and Volume Properties
Accessible surface: 563.403	Positive charged surface: 292.049	Negative charged surface: 262.381	Volume: 322.875
Hydrophobic surface: 477.004	Hydrophilic surface: 86.399

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:

MMs02579227
OTAVA-ZINC01993285