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MMsINC code: MMs03755279

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C11H13NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8-9,12-13H,6H2,(H,14,15)(H,16,17)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9971 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -0.85672	SlogP: -0.32513	Reactive groups: 0

Topological Properties
Globularity: 0.143413	Sterimol/B1: 3.12352	Sterimol/B2: 3.57874	Sterimol/B3: 3.61232
Sterimol/B4: 6.23731	Sterimol/L: 12.0257

Surface and Volume Properties
Accessible surface: 436.073	Positive charged surface: 245.37	Negative charged surface: 190.703	Volume: 214.25
Hydrophobic surface: 222.05	Hydrophilic surface: 214.023

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03755280
PUBCHEM-ZINC06475380