MMsINC Database Search


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MMsINC code: MMs02487882

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

Oc1ccc(cc1)C(N1CC(N)C1=O)C(O)=O

InChI:

InChI=1/C11H12N2O4/c12-8-5-13(10(8)15)9(11(16)17)6-1-3-7(14)4-2-6/h1-4,8-9,14H,5,12H2,(H,16,17)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9579 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -0.89911	SlogP: -0.2171	Reactive groups: 0

Topological Properties
Globularity: 0.194502	Sterimol/B1: 2.69496	Sterimol/B2: 4.54621	Sterimol/B3: 4.62088
Sterimol/B4: 4.91565	Sterimol/L: 11.988

Surface and Volume Properties
Accessible surface: 430.497	Positive charged surface: 228.007	Negative charged surface: 161.952	Volume: 210.5
Hydrophobic surface: 176.494	Hydrophilic surface: 254.003

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02487883
NCID-ZINC05707043