MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03882415

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O(Cc1ccccc1)C(C(N)C(O)=O)C(O)=O

InChI:

InChI=1/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.61 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -1.18412	SlogP: 0.3347	Reactive groups: 0

Topological Properties
Globularity: 0.0648494	Sterimol/B1: 2.72524	Sterimol/B2: 3.67721	Sterimol/B3: 4.54023
Sterimol/B4: 4.66413	Sterimol/L: 13.0761

Surface and Volume Properties
Accessible surface: 442.916	Positive charged surface: 266.563	Negative charged surface: 176.353	Volume: 215.875
Hydrophobic surface: 227.777	Hydrophilic surface: 215.139

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03882416
PUBCHEM-ZINC06864216