MMsINC Database Search


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MMsINC code: MMs02091757

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1cc(O)c(O)cc1

InChI:

InChI=1/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.497 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.5634	SlogP: 2.4368	Reactive groups: 1

Topological Properties
Globularity: 0.0167574	Sterimol/B1: 2.22519	Sterimol/B2: 2.40614	Sterimol/B3: 3.05304
Sterimol/B4: 8.51275	Sterimol/L: 16.8009

Surface and Volume Properties
Accessible surface: 551.81	Positive charged surface: 383.069	Negative charged surface: 168.742	Volume: 286.125
Hydrophobic surface: 364.687	Hydrophilic surface: 187.123

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.