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MMsINC code: MMs02565474

Type: Ionized
Formula: C₁₉H₁₅O₅-

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(C(=O)[O-])C)=C1c1ccccc1

InChI:

InChI=1/C19H16O5/c1-11-8-9-14-15(10-11)24-17(13-6-4-3-5-7-13)18(16(14)20)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2108 kcal/mol

Physical Properties
Molecular Weight: 323.324 g/mol	logS: -5.69232	SlogP: 2.09392	Reactive groups: 1

Topological Properties
Globularity: 0.0956603	Sterimol/B1: 3.78116	Sterimol/B2: 4.08913	Sterimol/B3: 4.30949
Sterimol/B4: 6.73785	Sterimol/L: 13.9181

Surface and Volume Properties
Accessible surface: 551.974	Positive charged surface: 305.384	Negative charged surface: 246.59	Volume: 302.875
Hydrophobic surface: 438.125	Hydrophilic surface: 113.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02565473
OTAVA-ZINC01907331