MMsINC Database Search


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MMsINC code: MMs02818696

Type: Neutral
Formula: C₉H₁₃NO₃

SMILES:

OCc1c([O-])c([nH+]cc1CCO)C

InChI:

InChI=1/C9H13NO3/c1-6-9(13)8(5-12)7(2-3-11)4-10-6/h4,11-13H,2-3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6723 kcal/mol

Physical Properties
Molecular Weight: 183.207 g/mol	logS: 0.08225	SlogP: 0.24639	Reactive groups: 0

Topological Properties
Globularity: 0.0906923	Sterimol/B1: 2.3465	Sterimol/B2: 3.23221	Sterimol/B3: 4.02407
Sterimol/B4: 4.44046	Sterimol/L: 11.6647

Surface and Volume Properties
Accessible surface: 377.962	Positive charged surface: 271.782	Negative charged surface: 106.18	Volume: 176.625
Hydrophobic surface: 199.888	Hydrophilic surface: 178.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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: no related molecules available.