MMsINC Database Search


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MMsINC code: MMs00023443

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7859 kcal/mol

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

Topological Properties
Globularity: 0.101756	Sterimol/B1: 2.99645	Sterimol/B2: 3.66013	Sterimol/B3: 3.83953
Sterimol/B4: 4.05511	Sterimol/L: 14.0307

Surface and Volume Properties
Accessible surface: 444.71	Positive charged surface: 269.056	Negative charged surface: 175.655	Volume: 219
Hydrophobic surface: 238.869	Hydrophilic surface: 205.841

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

MMs00023444
ALFAAESAR-ZINC02527749