MMsINC Database Search


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MMsINC code: MMs02223600

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C(=O)CCc1ccccc1)CC(OCC)=O

InChI:

InChI=1/C13H16O4/c1-2-16-13(15)10-17-12(14)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6248 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.44538	SlogP: 1.72547	Reactive groups: 1

Topological Properties
Globularity: 0.0401044	Sterimol/B1: 3.08636	Sterimol/B2: 3.62207	Sterimol/B3: 3.62584
Sterimol/B4: 3.77524	Sterimol/L: 18.1899

Surface and Volume Properties
Accessible surface: 509.215	Positive charged surface: 329.226	Negative charged surface: 179.99	Volume: 234.625
Hydrophobic surface: 402.058	Hydrophilic surface: 107.157

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.