MMsINC Database Search


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MMsINC code: MMs02676520

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC)=O

InChI:

InChI=1/C13H18O4/c1-4-15-11-8-7-10(13(14)17-6-3)9-12(11)16-5-2/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8728 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.849	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0217039	Sterimol/B1: 2.37763	Sterimol/B2: 2.38055	Sterimol/B3: 2.56259
Sterimol/B4: 9.17528	Sterimol/L: 14.8663

Surface and Volume Properties
Accessible surface: 517.618	Positive charged surface: 372.803	Negative charged surface: 144.815	Volume: 241.875
Hydrophobic surface: 398.641	Hydrophilic surface: 118.977

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.