MMsINC Database Search


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MMsINC code: MMs03540326

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

Oc1cc2c3c([nH]c2cc1)C(NCC3)C(O)=O

InChI:

InChI=1/C12H12N2O3/c15-6-1-2-9-8(5-6)7-3-4-13-11(12(16)17)10(7)14-9/h1-2,5,11,13-15H,3-4H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4737 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.38596	SlogP: 1.24037	Reactive groups: 0

Topological Properties
Globularity: 0.0446825	Sterimol/B1: 2.92129	Sterimol/B2: 3.2794	Sterimol/B3: 3.6119
Sterimol/B4: 5.60988	Sterimol/L: 11.7943

Surface and Volume Properties
Accessible surface: 426.538	Positive charged surface: 279.748	Negative charged surface: 140.979	Volume: 209
Hydrophobic surface: 241.187	Hydrophilic surface: 185.351

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