MMsINC Database Search


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MMsINC code: MMs02245500

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C1Nc2c(cccc2)C1CC(N)C(O)=O

InChI:

InChI=1/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9011 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.53437	SlogP: 0.5243	Reactive groups: 0

Topological Properties
Globularity: 0.124821	Sterimol/B1: 2.46883	Sterimol/B2: 3.64949	Sterimol/B3: 3.70996
Sterimol/B4: 5.93632	Sterimol/L: 12.3861

Surface and Volume Properties
Accessible surface: 420.629	Positive charged surface: 251.911	Negative charged surface: 168.718	Volume: 200.875
Hydrophobic surface: 205.668	Hydrophilic surface: 214.961

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.