MMsINC Database Search


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MMsINC code: MMs03003331

Type: Ionized
Formula: C₁₀H₁₁N₂O₄-

SMILES:

OC(C(NC(=O)c1ccncc1)C(=O)[O-])C

InChI:

InChI=1/C10H12N2O4/c1-6(13)8(10(15)16)12-9(14)7-2-4-11-5-3-7/h2-6,8,13H,1H3,(H,12,14)(H,15,16)/p-1/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8085 kcal/mol

Physical Properties
Molecular Weight: 223.208 g/mol	logS: -0.65383	SlogP: -1.6893	Reactive groups: 0

Topological Properties
Globularity: 0.0624336	Sterimol/B1: 2.38036	Sterimol/B2: 3.2568	Sterimol/B3: 3.89448
Sterimol/B4: 4.831	Sterimol/L: 12.5374

Surface and Volume Properties
Accessible surface: 407.673	Positive charged surface: 245.571	Negative charged surface: 162.102	Volume: 197.375
Hydrophobic surface: 241.139	Hydrophilic surface: 166.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03003330
PUBCHEM-ZINC03160647