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MMsINC code: MMs01251590

Type: Neutral
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C1N(CCCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H13NO3/c14-11-3-1-2-8-13(11)10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2948 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.14513	SlogP: 0.567	Reactive groups: 0

Topological Properties
Globularity: 0.0386162	Sterimol/B1: 2.42719	Sterimol/B2: 2.52473	Sterimol/B3: 3.38835
Sterimol/B4: 5.21984	Sterimol/L: 13.617

Surface and Volume Properties
Accessible surface: 416.461	Positive charged surface: 239.555	Negative charged surface: 176.906	Volume: 206.25
Hydrophobic surface: 291.805	Hydrophilic surface: 124.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01251591
ENAMINE-ZINC02524428