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MMsINC code: MMs00420325

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)/t9-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7595 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.59753	SlogP: 2.3104	Reactive groups: 0

Topological Properties
Globularity: 0.0599112	Sterimol/B1: 2.4627	Sterimol/B2: 2.82357	Sterimol/B3: 4.60149
Sterimol/B4: 5.36826	Sterimol/L: 15.9815

Surface and Volume Properties
Accessible surface: 492.598	Positive charged surface: 307.207	Negative charged surface: 185.39	Volume: 264
Hydrophobic surface: 320.094	Hydrophilic surface: 172.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00420326
ASINEX-ZINC04976715