MMsINC Database Search


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MMsINC code: MMs00003393

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O1CC(N(C1)C(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C12H13NO5/c14-11(15)10-7-17-8-13(10)12(16)18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6342 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.49466	SlogP: 1.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0842822	Sterimol/B1: 3.49268	Sterimol/B2: 3.7087	Sterimol/B3: 4.01196
Sterimol/B4: 4.22642	Sterimol/L: 14.5233

Surface and Volume Properties
Accessible surface: 473.222	Positive charged surface: 308.081	Negative charged surface: 165.141	Volume: 224.25
Hydrophobic surface: 329.898	Hydrophilic surface: 143.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00003394
ACROSORGANICS-ZINC00057092