MMsINC Database Search


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MMsINC code: MMs00485475

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OC(Cc1cccnc1)C(O)=O

InChI:

InChI=1/C8H9NO3/c10-7(8(11)12)4-6-2-1-3-9-5-6/h1-3,5,7,10H,4H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9089 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: 0.04493	SlogP: 0.06957	Reactive groups: 0

Topological Properties
Globularity: 0.0691731	Sterimol/B1: 2.5735	Sterimol/B2: 2.66261	Sterimol/B3: 3.1096
Sterimol/B4: 4.61624	Sterimol/L: 11.6289

Surface and Volume Properties
Accessible surface: 346.61	Positive charged surface: 224.268	Negative charged surface: 122.342	Volume: 154.875
Hydrophobic surface: 200.426	Hydrophilic surface: 146.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00485476
BACHEM-ZINC04899904