MMsINC Database Search


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MMsINC code: MMs02196314

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

Oc1c2c([nH]cc2CC(OCC)=O)ccc1

InChI:

InChI=1/C12H13NO3/c1-2-16-11(15)6-8-7-13-9-4-3-5-10(14)12(8)9/h3-5,7,13-14H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3863 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.08324	SlogP: 1.97907	Reactive groups: 1

Topological Properties
Globularity: 0.0750997	Sterimol/B1: 2.68652	Sterimol/B2: 3.59808	Sterimol/B3: 4.06839
Sterimol/B4: 5.15646	Sterimol/L: 13.713

Surface and Volume Properties
Accessible surface: 438.827	Positive charged surface: 288.953	Negative charged surface: 146.785	Volume: 211.375
Hydrophobic surface: 300.365	Hydrophilic surface: 138.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.