MMsINC Database Search


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MMsINC code: MMs03103959

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C)c1ccccc1-n1cccc1C(O)=O

InChI:

InChI=1/C12H11NO3/c1-16-11-7-3-2-5-9(11)13-8-4-6-10(13)12(14)15/h2-8H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9472 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -1.71867	SlogP: 2.1841	Reactive groups: 0

Topological Properties
Globularity: 0.250495	Sterimol/B1: 2.26025	Sterimol/B2: 2.40848	Sterimol/B3: 4.9993
Sterimol/B4: 7.10292	Sterimol/L: 11.0398

Surface and Volume Properties
Accessible surface: 413.558	Positive charged surface: 255.132	Negative charged surface: 158.426	Volume: 206
Hydrophobic surface: 316.548	Hydrophilic surface: 97.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03103960
PUBCHEM-ZINC04228016