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MMsINC code: MMs02212953

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NO

InChI:

InChI=1/C9H12N2O3/c10-8(9(13)11-14)5-6-1-3-7(12)4-2-6/h1-4,8,12,14H,5,10H2,(H,11,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.04 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.83127	SlogP: -0.23263	Reactive groups: 0

Topological Properties
Globularity: 0.0501127	Sterimol/B1: 2.49975	Sterimol/B2: 2.72506	Sterimol/B3: 3.49325
Sterimol/B4: 4.92069	Sterimol/L: 13.4436

Surface and Volume Properties
Accessible surface: 394.364	Positive charged surface: 235.408	Negative charged surface: 158.956	Volume: 181.25
Hydrophobic surface: 177.142	Hydrophilic surface: 217.222

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02212954
NCID-ZINC00009568