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MMsINC code: MMs00883259

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(C(CC)C)C(O)=O

InChI:

InChI=1/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1607 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.84964	SlogP: 2.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0800753	Sterimol/B1: 2.49437	Sterimol/B2: 3.50394	Sterimol/B3: 3.59961
Sterimol/B4: 7.62376	Sterimol/L: 15.1469

Surface and Volume Properties
Accessible surface: 527.359	Positive charged surface: 322.315	Negative charged surface: 205.044	Volume: 259.875
Hydrophobic surface: 356.388	Hydrophilic surface: 170.971

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00883260
CHEMDIV-ZINC02564498