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MMsINC code: MMs01341762

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5686 kcal/mol

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

Topological Properties
Globularity: 0.1003	Sterimol/B1: 2.31658	Sterimol/B2: 3.22751	Sterimol/B3: 3.97688
Sterimol/B4: 7.73987	Sterimol/L: 13.166

Surface and Volume Properties
Accessible surface: 480.356	Positive charged surface: 276.672	Negative charged surface: 203.685	Volume: 251.875
Hydrophobic surface: 340.814	Hydrophilic surface: 139.542

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

MMs01341763
ENAMINE-ZINC03269712