MMsINC Database Search


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MMsINC code: MMs02336990

Type: Ionized
Formula: C₁₁H₁₂NO₄-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2055 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.46668	SlogP: -0.9299	Reactive groups: 0

Topological Properties
Globularity: 0.096596	Sterimol/B1: 3.09764	Sterimol/B2: 3.16651	Sterimol/B3: 3.56445
Sterimol/B4: 5.58469	Sterimol/L: 13.4427

Surface and Volume Properties
Accessible surface: 434.05	Positive charged surface: 236.981	Negative charged surface: 197.069	Volume: 203.875
Hydrophobic surface: 273.305	Hydrophilic surface: 160.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02336989
NCID-ZINC01709613