MMsINC Database Search


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MMsINC code: MMs02251919

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(CCC)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C13H18O3/c1-3-9-15-12-7-5-11(6-8-12)13(14)16-10-4-2/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4132 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.87495	SlogP: 3.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0142704	Sterimol/B1: 2.06729	Sterimol/B2: 2.37507	Sterimol/B3: 2.37639
Sterimol/B4: 6.28005	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 497.648	Positive charged surface: 345.681	Negative charged surface: 151.967	Volume: 234
Hydrophobic surface: 409.793	Hydrophilic surface: 87.855

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.