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MMsINC code: MMs01341765

Type: Neutral
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C14H19NO3/c1-9(2)8-12(14(17)18)15-13(16)11-7-5-4-6-10(11)3/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8276 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.82064	SlogP: 0.88942	Reactive groups: 0

Topological Properties
Globularity: 0.203549	Sterimol/B1: 1.97148	Sterimol/B2: 3.39292	Sterimol/B3: 5.86944
Sterimol/B4: 6.83385	Sterimol/L: 13.0035

Surface and Volume Properties
Accessible surface: 481.127	Positive charged surface: 279.98	Negative charged surface: 201.147	Volume: 251.625
Hydrophobic surface: 346.768	Hydrophilic surface: 134.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01341766
ENAMINE-ZINC03269714