MMsINC Database Search


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MMsINC code: MMs02860193

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O1c2c(C=CC1=O)c(c1c(occ1)c2OC)CC(O)C(O)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.96 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -4.55108	SlogP: 2.04787	Reactive groups: 0

Topological Properties
Globularity: 0.0679364	Sterimol/B1: 2.36151	Sterimol/B2: 4.26252	Sterimol/B3: 5.13979
Sterimol/B4: 7.049	Sterimol/L: 14.6987

Surface and Volume Properties
Accessible surface: 523.173	Positive charged surface: 316.527	Negative charged surface: 202.387	Volume: 289.875
Hydrophobic surface: 355.34	Hydrophilic surface: 167.833

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