MMsINC Database Search


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MMsINC code: MMs03913761

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7703 kcal/mol

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

Topological Properties
Globularity: 0.0660279	Sterimol/B1: 2.03182	Sterimol/B2: 3.4017	Sterimol/B3: 3.86026
Sterimol/B4: 9.24999	Sterimol/L: 14.2641

Surface and Volume Properties
Accessible surface: 515.333	Positive charged surface: 356.631	Negative charged surface: 158.702	Volume: 277.75
Hydrophobic surface: 321.597	Hydrophilic surface: 193.736

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.