MMsINC Database Search


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MMsINC code: MMs00769046

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1c2c(ccc(OCC)c2OCC)C(C)=C(C)C1=O

InChI:

InChI=1/C15H18O4/c1-5-17-12-8-7-11-9(3)10(4)15(16)19-13(11)14(12)18-6-2/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3932 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.87353	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0313666	Sterimol/B1: 2.46932	Sterimol/B2: 2.59575	Sterimol/B3: 2.84331
Sterimol/B4: 7.49894	Sterimol/L: 13.8778

Surface and Volume Properties
Accessible surface: 509.29	Positive charged surface: 341.651	Negative charged surface: 167.639	Volume: 256.25
Hydrophobic surface: 400.923	Hydrophilic surface: 108.367

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.