MMsINC Database Search


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MMsINC code: MMs00267280

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1ccccc1C(=O)NCCCC(O)=O

InChI:

InChI=1/C12H15NO4/c1-17-10-6-3-2-5-9(10)12(16)13-8-4-7-11(14)15/h2-3,5-6H,4,7-8H2,1H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.681 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.66092	SlogP: 1.2898	Reactive groups: 0

Topological Properties
Globularity: 0.0132426	Sterimol/B1: 2.37697	Sterimol/B2: 2.37753	Sterimol/B3: 2.57276
Sterimol/B4: 7.23186	Sterimol/L: 15.506

Surface and Volume Properties
Accessible surface: 481.945	Positive charged surface: 329.294	Negative charged surface: 152.651	Volume: 226.25
Hydrophobic surface: 339.383	Hydrophilic surface: 142.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00267281
ASINEX-ZINC02275897