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MMsINC code: MMs02545653

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

OC(C(O)C(O)=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7429 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -1.65165	SlogP: -0.26008	Reactive groups: 0

Topological Properties
Globularity: 0.0484864	Sterimol/B1: 3.21149	Sterimol/B2: 3.30295	Sterimol/B3: 3.55853
Sterimol/B4: 3.88671	Sterimol/L: 14.7894

Surface and Volume Properties
Accessible surface: 451.633	Positive charged surface: 257.757	Negative charged surface: 193.876	Volume: 214.5
Hydrophobic surface: 249.281	Hydrophilic surface: 202.352

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

MMs02545654
OAKWOOD-ZINC02545177