MMsINC Database Search


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MMsINC code: MMs02356714

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)CC(O)(Cc1ccccc1)C)CC

InChI:

InChI=1/C13H18O3/c1-3-16-12(14)10-13(2,15)9-11-7-5-4-6-8-11/h4-8,15H,3,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7031 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.16188	SlogP: 1.93327	Reactive groups: 1

Topological Properties
Globularity: 0.0663192	Sterimol/B1: 2.94202	Sterimol/B2: 3.56468	Sterimol/B3: 3.6741
Sterimol/B4: 3.77685	Sterimol/L: 15.7255

Surface and Volume Properties
Accessible surface: 461.948	Positive charged surface: 301.36	Negative charged surface: 160.588	Volume: 228.875
Hydrophobic surface: 366.925	Hydrophilic surface: 95.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.