MMsINC Database Search


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MMsINC code: MMs01737228

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1C2(CCCCC2)c2c(C1=O)c(O)cc(c2)C(OCC)=O

InChI:

InChI=1/C16H18O5/c1-2-20-14(18)10-8-11-13(12(17)9-10)15(19)21-16(11)6-4-3-5-7-16/h8-9,17H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4109 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -3.70714	SlogP: 3.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0629855	Sterimol/B1: 3.34353	Sterimol/B2: 3.63637	Sterimol/B3: 3.67857
Sterimol/B4: 6.04867	Sterimol/L: 15.919

Surface and Volume Properties
Accessible surface: 519.09	Positive charged surface: 360.202	Negative charged surface: 158.887	Volume: 268.625
Hydrophobic surface: 359.894	Hydrophilic surface: 159.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.