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MMsINC code: MMs02221710

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-7-2-4-8(5-3-7)9(6-10(14)15)11(13)12(16)17/h2-5,9,11H,6,13H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7261 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.33335	SlogP: 0.96522	Reactive groups: 0

Topological Properties
Globularity: 0.200431	Sterimol/B1: 2.76772	Sterimol/B2: 3.43826	Sterimol/B3: 4.40865
Sterimol/B4: 4.85563	Sterimol/L: 12.9588

Surface and Volume Properties
Accessible surface: 435.841	Positive charged surface: 269.906	Negative charged surface: 165.934	Volume: 222.375
Hydrophobic surface: 230.202	Hydrophilic surface: 205.639

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

MMs02221711
NCID-ZINC01558795