MMsINC Database Search


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MMsINC code: MMs02320451

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

OC(=O)CCC(=O)c1ccccc1C

InChI:

InChI=1/C11H12O3/c1-8-4-2-3-5-9(8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6608 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.92339	SlogP: 2.04252	Reactive groups: 0

Topological Properties
Globularity: 0.0214425	Sterimol/B1: 1.969	Sterimol/B2: 2.41076	Sterimol/B3: 2.50578
Sterimol/B4: 6.82848	Sterimol/L: 13.3065

Surface and Volume Properties
Accessible surface: 398.677	Positive charged surface: 240.274	Negative charged surface: 158.404	Volume: 187.5
Hydrophobic surface: 279.514	Hydrophilic surface: 119.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02320452
NCID-ZINC01687779