MMsINC Database Search


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MMsINC code: MMs02361370

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

OC1CCCCC1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H16O3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h5-8,11-12,14H,1-4H2,(H,15,16)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5824 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.3307	SlogP: 2.4033	Reactive groups: 0

Topological Properties
Globularity: 0.137642	Sterimol/B1: 2.32523	Sterimol/B2: 3.31163	Sterimol/B3: 4.37992
Sterimol/B4: 4.50377	Sterimol/L: 13.7933

Surface and Volume Properties
Accessible surface: 425.633	Positive charged surface: 286.083	Negative charged surface: 139.55	Volume: 217.25
Hydrophobic surface: 289.35	Hydrophilic surface: 136.283

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

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

MMs02361371
NCID-ZINC01748065