MMsINC Database Search


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MMsINC code: MMs02093277

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O(C(=O)c1ccc(nc1)NC(=O)C)C

InChI:

InChI=1/C9H10N2O3/c1-6(12)11-8-4-3-7(5-10-8)9(13)14-2/h3-5H,1-2H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6547 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.02918	SlogP: 0.8266	Reactive groups: 0

Topological Properties
Globularity: 0.0109734	Sterimol/B1: 2.40105	Sterimol/B2: 2.53236	Sterimol/B3: 2.81466
Sterimol/B4: 4.76897	Sterimol/L: 13.7822

Surface and Volume Properties
Accessible surface: 405.696	Positive charged surface: 287.517	Negative charged surface: 118.179	Volume: 178.25
Hydrophobic surface: 292.911	Hydrophilic surface: 112.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.