MMsINC Database Search


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MMsINC code: MMs03384175

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)C(O)c1ccccc1)CCCCC

InChI:

InChI=1/C13H18O3/c1-2-3-7-10-16-13(15)12(14)11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2846 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.12349	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.0765813	Sterimol/B1: 3.37314	Sterimol/B2: 3.90374	Sterimol/B3: 4.0551
Sterimol/B4: 5.04334	Sterimol/L: 14.3719

Surface and Volume Properties
Accessible surface: 486.032	Positive charged surface: 321.384	Negative charged surface: 164.648	Volume: 230.75
Hydrophobic surface: 388.845	Hydrophilic surface: 97.187

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.