MMsINC Database Search


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MMsINC code: MMs00579969

Type: Neutral
Formula: C₁₄H₁₂O₇

SMILES:

O(C)c1cc2c(C(=O)C(O)=CC(=C2)C(OC)=O)c(O)c1O

InChI:

InChI=1/C14H12O7/c1-20-9-5-6-3-7(14(19)21-2)4-8(15)11(16)10(6)13(18)12(9)17/h3-5,17-18H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.064 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: -2.24215	SlogP: 1.301	Reactive groups: 1

Topological Properties
Globularity: 0.0131766	Sterimol/B1: 2.11424	Sterimol/B2: 2.37396	Sterimol/B3: 2.43545
Sterimol/B4: 8.29533	Sterimol/L: 14.1989

Surface and Volume Properties
Accessible surface: 492.706	Positive charged surface: 355.753	Negative charged surface: 136.952	Volume: 247.625
Hydrophobic surface: 288.282	Hydrophilic surface: 204.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.