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MMsINC code: MMs02880934

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

Oc1ccccc1C(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C12H13NO6/c14-9-4-2-1-3-7(9)11(17)13-8(12(18)19)5-6-10(15)16/h1-4,8,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2587 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -1.24443	SlogP: 0.44	Reactive groups: 0

Topological Properties
Globularity: 0.114723	Sterimol/B1: 2.22621	Sterimol/B2: 3.37401	Sterimol/B3: 5.05891
Sterimol/B4: 6.83983	Sterimol/L: 13.2704

Surface and Volume Properties
Accessible surface: 479.869	Positive charged surface: 274.598	Negative charged surface: 205.271	Volume: 231.75
Hydrophobic surface: 226.787	Hydrophilic surface: 253.082

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

MMs02880935
PUBCHEM-ZINC02173017