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MMsINC code: MMs03215885

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NC(=O)C

InChI:

InChI=1/C11H14N2O3/c1-7(14)13-11(16)10(12)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6,12H2,1H3,(H,13,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3493 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.31656	SlogP: -0.07533	Reactive groups: 0

Topological Properties
Globularity: 0.0423628	Sterimol/B1: 2.88394	Sterimol/B2: 2.92445	Sterimol/B3: 3.16474
Sterimol/B4: 5.22434	Sterimol/L: 14.9436

Surface and Volume Properties
Accessible surface: 442.945	Positive charged surface: 274.115	Negative charged surface: 168.83	Volume: 209.625
Hydrophobic surface: 268.298	Hydrophilic surface: 174.647

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03215886
PUBCHEM-ZINC05160140