MMsINC Database Search


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MMsINC code: MMs02336989

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(CC(=O)NCc1ccccc1)C(O)=O

InChI:

InChI=1/C11H13NO4/c13-9(11(15)16)6-10(14)12-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1821 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.20623	SlogP: 0.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0715451	Sterimol/B1: 2.36039	Sterimol/B2: 3.36654	Sterimol/B3: 3.95594
Sterimol/B4: 4.28501	Sterimol/L: 14.6633

Surface and Volume Properties
Accessible surface: 453.905	Positive charged surface: 272.728	Negative charged surface: 181.176	Volume: 209.375
Hydrophobic surface: 267.553	Hydrophilic surface: 186.352

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02336990
NCID-ZINC01709613