MMsINC Database Search


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MMsINC code: MMs02245502

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)=58.0935 kcal/mol

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

Topological Properties
Globularity: 0.172301	Sterimol/B1: 2.54046	Sterimol/B2: 3.18365	Sterimol/B3: 4.04034
Sterimol/B4: 7.29363	Sterimol/L: 11.6391

Surface and Volume Properties
Accessible surface: 405.631	Positive charged surface: 231.731	Negative charged surface: 173.901	Volume: 198.625
Hydrophobic surface: 188.965	Hydrophilic surface: 216.666

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.