MMsINC Database Search


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MMsINC code: MMs00021568

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CCCC)C(O)=O

InChI:

InChI=1/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6911 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.16309	SlogP: 2.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0526698	Sterimol/B1: 2.03626	Sterimol/B2: 3.15805	Sterimol/B3: 3.47136
Sterimol/B4: 8.83149	Sterimol/L: 15.2218

Surface and Volume Properties
Accessible surface: 544.027	Positive charged surface: 349.486	Negative charged surface: 194.541	Volume: 261.25
Hydrophobic surface: 378.724	Hydrophilic surface: 165.303

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

MMs00021569
ALFAAESAR-ZINC01638009