MMsINC Database Search


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MMsINC code: MMs01447324

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(cc1N1CC(CC1=O)C(O)=O)C

InChI:

InChI=1/C13H15NO4/c1-8-3-4-11(18-2)10(5-8)14-7-9(13(16)17)6-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7497 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.78836	SlogP: 1.44112	Reactive groups: 0

Topological Properties
Globularity: 0.10116	Sterimol/B1: 2.28078	Sterimol/B2: 3.2485	Sterimol/B3: 4.50469
Sterimol/B4: 8.21974	Sterimol/L: 13.6105

Surface and Volume Properties
Accessible surface: 475.602	Positive charged surface: 319.831	Negative charged surface: 155.771	Volume: 233.625
Hydrophobic surface: 343.561	Hydrophilic surface: 132.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01447325
ENAMINE-ZINC03445831