MMsINC Database Search


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MMsINC code: MMs02382421

Type: Neutral
Formula: C₁₆H₁₄O₇

SMILES:

O1C2=C(C(C(OC)=O)C(O)C=C2)C(=O)c2c1cc(cc2O)CO

InChI:

InChI=1/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3/t8-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8227 kcal/mol

Physical Properties
Molecular Weight: 318.281 g/mol	logS: -2.81602	SlogP: 0.7	Reactive groups: 1

Topological Properties
Globularity: 0.109465	Sterimol/B1: 2.36458	Sterimol/B2: 2.74505	Sterimol/B3: 5.53215
Sterimol/B4: 6.18331	Sterimol/L: 15.4548

Surface and Volume Properties
Accessible surface: 528.753	Positive charged surface: 371.155	Negative charged surface: 157.598	Volume: 272
Hydrophobic surface: 313.931	Hydrophilic surface: 214.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.