MMsINC Database Search


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MMsINC code: MMs01737947

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

O1c2c(ccc(OC(C(OC)=O)C)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C18H20O7/c1-9-12-6-7-14(24-11(3)17(20)23-5)10(2)16(12)25-18(21)13(9)8-15(19)22-4/h6-7,11H,8H2,1-5H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.336 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -4.34731	SlogP: 2.19092	Reactive groups: 1

Topological Properties
Globularity: 0.0511705	Sterimol/B1: 2.06666	Sterimol/B2: 2.24197	Sterimol/B3: 4.88795
Sterimol/B4: 6.84333	Sterimol/L: 19.8465

Surface and Volume Properties
Accessible surface: 604.539	Positive charged surface: 425.54	Negative charged surface: 178.999	Volume: 321.375
Hydrophobic surface: 467.899	Hydrophilic surface: 136.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.