MMsINC Database Search


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MMsINC code: MMs02741887

Type: Neutral
Formula: C₁₇H₁₈O₇

SMILES:

O1c2c(C=CC1=O)c(OC)c1c(occ1)c2OCC(O)C(O)(C)C

InChI:

InChI=1/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.946 kcal/mol

Physical Properties
Molecular Weight: 334.324 g/mol	logS: -4.56643	SlogP: 1.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0499911	Sterimol/B1: 2.81668	Sterimol/B2: 3.97434	Sterimol/B3: 5.92627
Sterimol/B4: 6.30196	Sterimol/L: 15.8458

Surface and Volume Properties
Accessible surface: 555.606	Positive charged surface: 343.983	Negative charged surface: 207.097	Volume: 300
Hydrophobic surface: 372.33	Hydrophilic surface: 183.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.