MMsINC Database Search


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MMsINC code: MMs02009481

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OC(CC)C)=O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C17H20O5/c1-5-11(3)20-17(19)12(4)21-13-6-7-14-10(2)8-16(18)22-15(14)9-13/h6-9,11-12H,5H2,1-4H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4001 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -4.74335	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0726714	Sterimol/B1: 2.4116	Sterimol/B2: 3.2243	Sterimol/B3: 5.61529
Sterimol/B4: 6.05381	Sterimol/L: 16.787

Surface and Volume Properties
Accessible surface: 566.187	Positive charged surface: 343.579	Negative charged surface: 222.609	Volume: 293.625
Hydrophobic surface: 406.789	Hydrophilic surface: 159.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.