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MMsINC code: MMs03039105

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCCC)c1cc(ccc1)C(N)C(O)=O

InChI:

InChI=1/C12H17NO3/c1-2-3-7-16-10-6-4-5-9(8-10)11(13)12(14)15/h4-6,8,11H,2-3,7,13H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1553 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.14022	SlogP: 2.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0525203	Sterimol/B1: 3.34171	Sterimol/B2: 3.37435	Sterimol/B3: 3.5461
Sterimol/B4: 5.11311	Sterimol/L: 15.4347

Surface and Volume Properties
Accessible surface: 471.15	Positive charged surface: 316.482	Negative charged surface: 154.668	Volume: 223.75
Hydrophobic surface: 298.983	Hydrophilic surface: 172.167

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

MMs03039106
PUBCHEM-ZINC03676985