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MMsINC code: MMs01348177

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1C)C

InChI:

InChI=1/C11H13NO3/c1-7-5-3-4-6-9(7)10(13)12-8(2)11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3072 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.32798	SlogP: 1.19792	Reactive groups: 0

Topological Properties
Globularity: 0.0579911	Sterimol/B1: 1.99045	Sterimol/B2: 2.54898	Sterimol/B3: 3.73176
Sterimol/B4: 6.77409	Sterimol/L: 12.9475

Surface and Volume Properties
Accessible surface: 415.374	Positive charged surface: 244.225	Negative charged surface: 171.149	Volume: 200.25
Hydrophobic surface: 280.205	Hydrophilic surface: 135.169

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01348176
ENAMINE-ZINC03281477