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MMsINC code: MMs02304214

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)CCC(NC(=O)C)(C(O)=O)C

InChI:

InChI=1/C14H19NO4/c1-11(16)15-14(2,13(17)18)8-9-19-10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3976 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.20583	SlogP: 1.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0859682	Sterimol/B1: 2.15262	Sterimol/B2: 3.15848	Sterimol/B3: 5.13821
Sterimol/B4: 5.19311	Sterimol/L: 16.7288

Surface and Volume Properties
Accessible surface: 528.133	Positive charged surface: 327.057	Negative charged surface: 201.076	Volume: 259
Hydrophobic surface: 392.825	Hydrophilic surface: 135.308

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

MMs02304215
NCID-ZINC01668108