MMsINC Database Search


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MMsINC code: MMs02279129

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O\1c2c(ccc(OC(=O)C)c2)C(=O)/C/1=C/c1ccc(O)cc1

InChI:

InChI=1/C17H12O5/c1-10(18)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(19)5-3-11/h2-9,19H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.315 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.54006	SlogP: 2.9337	Reactive groups: 1

Topological Properties
Globularity: 0.0216459	Sterimol/B1: 3.00668	Sterimol/B2: 3.05655	Sterimol/B3: 3.88007
Sterimol/B4: 4.34693	Sterimol/L: 17.8356

Surface and Volume Properties
Accessible surface: 526.364	Positive charged surface: 295.501	Negative charged surface: 230.862	Volume: 267
Hydrophobic surface: 408.214	Hydrophilic surface: 118.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.