MMsINC Database Search


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MMsINC code: MMs02253856

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)COc1ccccc1)C1CCCC1

InChI:

InChI=1/C13H16O3/c14-13(16-12-8-4-5-9-12)10-15-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0049 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.79935	SlogP: 2.5512	Reactive groups: 1

Topological Properties
Globularity: 0.0364249	Sterimol/B1: 3.07686	Sterimol/B2: 3.43382	Sterimol/B3: 3.64296
Sterimol/B4: 4.16285	Sterimol/L: 15.794

Surface and Volume Properties
Accessible surface: 473.336	Positive charged surface: 312.692	Negative charged surface: 160.644	Volume: 223.5
Hydrophobic surface: 428.471	Hydrophilic surface: 44.865

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.