MMsINC Database Search


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MMsINC code: MMs00709847

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(C=C(C(OCCCCC)=O)C1=O)cccc2

InChI:

InChI=1/C15H16O4/c1-2-3-6-9-18-14(16)12-10-11-7-4-5-8-13(11)19-15(12)17/h4-5,7-8,10H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0271 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.74818	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0111841	Sterimol/B1: 2.4626	Sterimol/B2: 2.46668	Sterimol/B3: 3.89671
Sterimol/B4: 4.04723	Sterimol/L: 18.2446

Surface and Volume Properties
Accessible surface: 515.716	Positive charged surface: 326.739	Negative charged surface: 188.977	Volume: 253.375
Hydrophobic surface: 398.678	Hydrophilic surface: 117.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.