MMsINC Database Search


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MMsINC code: MMs03493572

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2CC1O)=O

InChI:

InChI=1/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3/t7-,11+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.203 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.24557	SlogP: 1.2715	Reactive groups: 1

Topological Properties
Globularity: 0.0702517	Sterimol/B1: 2.03338	Sterimol/B2: 3.35824	Sterimol/B3: 3.95659
Sterimol/B4: 9.30497	Sterimol/L: 13.7433

Surface and Volume Properties
Accessible surface: 511.086	Positive charged surface: 354.704	Negative charged surface: 156.382	Volume: 276.375
Hydrophobic surface: 322.9	Hydrophilic surface: 188.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.