MMsINC Database Search


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MMsINC code: MMs02252376

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7367 kcal/mol

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

Topological Properties
Globularity: 0.0732343	Sterimol/B1: 3.26162	Sterimol/B2: 3.92704	Sterimol/B3: 4.0009
Sterimol/B4: 5.02159	Sterimol/L: 14.4653

Surface and Volume Properties
Accessible surface: 487.239	Positive charged surface: 322.286	Negative charged surface: 164.954	Volume: 230.375
Hydrophobic surface: 389.891	Hydrophilic surface: 97.348

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.