MMsINC Database Search


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MMsINC code: MMs00399289

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(C(O)C(O)=O)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C11H12N2O4/c1-5-2-3-6-7(4-5)13-10(12-6)8(14)9(15)11(16)17/h2-4,8-9,14-15H,1H3,(H,12,13)(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)=49.7457 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.67464	SlogP: 0.44572	Reactive groups: 0

Topological Properties
Globularity: 0.0255557	Sterimol/B1: 2.69392	Sterimol/B2: 2.7932	Sterimol/B3: 3.22224
Sterimol/B4: 5.3825	Sterimol/L: 14.5209

Surface and Volume Properties
Accessible surface: 441.402	Positive charged surface: 267.223	Negative charged surface: 174.179	Volume: 207.625
Hydrophobic surface: 243.608	Hydrophilic surface: 197.794

Pharmacophoric Properties
Hydrogen bond donors: 6	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

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Ions/Tautomers related molecules

MMs00399290
ASINEX-ZINC04902039