MMsINC Database Search


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MMsINC code: MMs02375072

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)CCCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3701 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.32598	SlogP: 2.19947	Reactive groups: 1

Topological Properties
Globularity: 0.0733832	Sterimol/B1: 2.2007	Sterimol/B2: 2.42887	Sterimol/B3: 4.45105
Sterimol/B4: 7.30039	Sterimol/L: 16.4456

Surface and Volume Properties
Accessible surface: 506.477	Positive charged surface: 403.665	Negative charged surface: 102.812	Volume: 242.5
Hydrophobic surface: 443.835	Hydrophilic surface: 62.642

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.