MMsINC Database Search


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MMsINC code: MMs00867659

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1c2cc(OCC(OCC)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C16H16O5/c1-2-19-15(17)9-20-10-6-7-12-11-4-3-5-13(11)16(18)21-14(12)8-10/h6-8H,2-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8953 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -4.31729	SlogP: 2.485	Reactive groups: 1

Topological Properties
Globularity: 0.0120974	Sterimol/B1: 2.62556	Sterimol/B2: 2.86271	Sterimol/B3: 2.93016
Sterimol/B4: 5.59017	Sterimol/L: 18.0886

Surface and Volume Properties
Accessible surface: 536.741	Positive charged surface: 351.03	Negative charged surface: 185.711	Volume: 266.875
Hydrophobic surface: 401.284	Hydrophilic surface: 135.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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.