MMsINC Database Search


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MMsINC code: MMs03417050

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC(=O)C(NCCc1ccccc1)CC(O)=O

InChI:

InChI=1/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3156 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.06045	SlogP: 0.74657	Reactive groups: 0

Topological Properties
Globularity: 0.0608159	Sterimol/B1: 2.24335	Sterimol/B2: 4.0604	Sterimol/B3: 4.53659
Sterimol/B4: 5.02625	Sterimol/L: 13.8797

Surface and Volume Properties
Accessible surface: 469.228	Positive charged surface: 281.101	Negative charged surface: 188.127	Volume: 224.875
Hydrophobic surface: 284.954	Hydrophilic surface: 184.274

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs03417051
PUBCHEM-ZINC05851576