MMsINC Database Search


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MMsINC code: MMs03264556

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O=C1CC(Nc2c1cccc2)C(O)=O

InChI:

InChI=1/C10H9NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-4,8,11H,5H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8159 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.51285	SlogP: 1.1381	Reactive groups: 0

Topological Properties
Globularity: 0.18855	Sterimol/B1: 3.27788	Sterimol/B2: 3.80483	Sterimol/B3: 3.97967
Sterimol/B4: 4.56546	Sterimol/L: 10.6094

Surface and Volume Properties
Accessible surface: 365.975	Positive charged surface: 209.633	Negative charged surface: 156.343	Volume: 170.375
Hydrophobic surface: 218.9	Hydrophilic surface: 147.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03264557
PUBCHEM-ZINC05421995