MMsINC Database Search


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MMsINC code: MMs03420882

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)c1oc(cc1cc2)C(OC)=O

InChI:

InChI=1/C16H12O7/c1-3-21-14(17)10-7-9-11(23-15(10)18)5-4-8-6-12(16(19)20-2)22-13(8)9/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6644 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -5.49595	SlogP: 2.0849	Reactive groups: 0

Topological Properties
Globularity: 0.009343	Sterimol/B1: 2.4526	Sterimol/B2: 2.62437	Sterimol/B3: 4.56294
Sterimol/B4: 7.03147	Sterimol/L: 16.7325

Surface and Volume Properties
Accessible surface: 558.225	Positive charged surface: 352.155	Negative charged surface: 199.812	Volume: 272.125
Hydrophobic surface: 384.897	Hydrophilic surface: 173.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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.