MMsINC Database Search


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MMsINC code: MMs02251252

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O1c2c(C=CC1=O)c(OC)c1c(occ1)c2CC(O)C(O)CC

InChI:

InChI=1/C17H18O6/c1-3-12(18)13(19)8-11-16-10(6-7-22-16)15(21-2)9-4-5-14(20)23-17(9)11/h4-7,12-13,18-19H,3,8H2,1-2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6595 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -4.42564	SlogP: 2.04787	Reactive groups: 0

Topological Properties
Globularity: 0.0435914	Sterimol/B1: 2.63428	Sterimol/B2: 3.42862	Sterimol/B3: 6.07495
Sterimol/B4: 6.15749	Sterimol/L: 15.8178

Surface and Volume Properties
Accessible surface: 536.508	Positive charged surface: 343.964	Negative charged surface: 187.668	Volume: 294
Hydrophobic surface: 387.524	Hydrophilic surface: 148.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.