MMsINC Database Search


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MMsINC code: MMs00025518

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC(=O)C(Cc1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2982 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.0612	SlogP: 0.73187	Reactive groups: 0

Topological Properties
Globularity: 0.125453	Sterimol/B1: 3.27074	Sterimol/B2: 3.3875	Sterimol/B3: 3.58092
Sterimol/B4: 5.42119	Sterimol/L: 13.553

Surface and Volume Properties
Accessible surface: 436.743	Positive charged surface: 254.077	Negative charged surface: 182.667	Volume: 223.25
Hydrophobic surface: 223.42	Hydrophilic surface: 213.323

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00025519
ALFAAESAR-ZINC05225893