MMsINC Database Search


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MMsINC code: MMs02264965

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C)c1ccc(cc1)CC(OCC(C)C)=O

InChI:

InChI=1/C13H18O3/c1-10(2)9-16-13(14)8-11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4932 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.60921	SlogP: 2.43687	Reactive groups: 1

Topological Properties
Globularity: 0.0507257	Sterimol/B1: 2.80066	Sterimol/B2: 3.2011	Sterimol/B3: 3.57625
Sterimol/B4: 4.88989	Sterimol/L: 16.4686

Surface and Volume Properties
Accessible surface: 489.916	Positive charged surface: 355.156	Negative charged surface: 134.76	Volume: 231.625
Hydrophobic surface: 405.275	Hydrophilic surface: 84.641

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.