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MMsINC code: MMs02336241

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C13H15NO6/c1-19-11(15)7-10(12(16)17)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7038 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.89376	SlogP: 1.1955	Reactive groups: 1

Topological Properties
Globularity: 0.0522724	Sterimol/B1: 2.09705	Sterimol/B2: 2.93954	Sterimol/B3: 3.63587
Sterimol/B4: 8.85992	Sterimol/L: 14.6944

Surface and Volume Properties
Accessible surface: 536.427	Positive charged surface: 343.968	Negative charged surface: 192.459	Volume: 254.75
Hydrophobic surface: 359.158	Hydrophilic surface: 177.269

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02336242
NCID-ZINC01708435