MMsINC Database Search


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MMsINC code: MMs03248332

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

Oc1ccc(cc1)CC(O)C(=O)CC(C)C

InChI:

InChI=1/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7321 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.42634	SlogP: 1.91077	Reactive groups: 1

Topological Properties
Globularity: 0.0448042	Sterimol/B1: 2.53029	Sterimol/B2: 2.61012	Sterimol/B3: 3.64369
Sterimol/B4: 5.31864	Sterimol/L: 15.1338

Surface and Volume Properties
Accessible surface: 465.336	Positive charged surface: 296.735	Negative charged surface: 168.601	Volume: 230.75
Hydrophobic surface: 316.333	Hydrophilic surface: 149.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.