MMsINC Database Search


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MMsINC code: MMs02313485

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)CCCCC(O)=O

InChI:

InChI=1/C13H18O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1595 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.42887	SlogP: 2.50117	Reactive groups: 0

Topological Properties
Globularity: 0.0558993	Sterimol/B1: 2.247	Sterimol/B2: 2.40176	Sterimol/B3: 3.94786
Sterimol/B4: 7.27583	Sterimol/L: 16.4264

Surface and Volume Properties
Accessible surface: 500.291	Positive charged surface: 376.954	Negative charged surface: 123.337	Volume: 238.375
Hydrophobic surface: 382.945	Hydrophilic surface: 117.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02313486
NCID-ZINC01678807