MMsINC Database Search


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MMsINC code: MMs02349999

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)c1ccc(N(C(C)C)C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.031 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.00108	SlogP: 1.756	Reactive groups: 0

Topological Properties
Globularity: 0.094032	Sterimol/B1: 2.25899	Sterimol/B2: 3.31985	Sterimol/B3: 4.09989
Sterimol/B4: 5.27645	Sterimol/L: 12.4999

Surface and Volume Properties
Accessible surface: 406.136	Positive charged surface: 242.867	Negative charged surface: 163.269	Volume: 202.875
Hydrophobic surface: 224.042	Hydrophilic surface: 182.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02350000
NCID-ZINC01726297