MMsINC Database Search


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MMsINC code: MMs03537509

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

Oc1cc2c([nH]cc2CC(N)C(O)=O)cc1O

InChI:

InChI=1/C11H12N2O4/c12-7(11(16)17)1-5-4-13-8-3-10(15)9(14)2-6(5)8/h2-4,7,13-15H,1,12H2,(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3922 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -0.67311	SlogP: 0.53347	Reactive groups: 0

Topological Properties
Globularity: 0.0576855	Sterimol/B1: 2.50708	Sterimol/B2: 3.36698	Sterimol/B3: 3.54082
Sterimol/B4: 5.71612	Sterimol/L: 13.5954

Surface and Volume Properties
Accessible surface: 428.362	Positive charged surface: 265.315	Negative charged surface: 160.003	Volume: 207.75
Hydrophobic surface: 151.362	Hydrophilic surface: 277

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.