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MMsINC code: MMs00114174

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O=C1N(CC(O)=O)C(=O)CC1Cc1ccc(cc1)C

InChI:

InChI=1/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.139 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.1308	SlogP: 0.99719	Reactive groups: 0

Topological Properties
Globularity: 0.0705495	Sterimol/B1: 2.78917	Sterimol/B2: 3.5323	Sterimol/B3: 3.57609
Sterimol/B4: 5.9116	Sterimol/L: 13.2531

Surface and Volume Properties
Accessible surface: 474.251	Positive charged surface: 287.09	Negative charged surface: 187.161	Volume: 244.625
Hydrophobic surface: 317.182	Hydrophilic surface: 157.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00114175
ASINEX-ZINC00302458