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MMsINC code: MMs01893703

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O=C1CCCC(=O)C1C(=O)C\C=N\Cc1ccccc1

InChI:

InChI=1/C16H17NO3/c18-13-7-4-8-14(19)16(13)15(20)9-10-17-11-12-5-2-1-3-6-12/h1-3,5-6,10,16H,4,7-9,11H2/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1405 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.23266	SlogP: 2.4213	Reactive groups: 1

Topological Properties
Globularity: 0.0796117	Sterimol/B1: 2.54573	Sterimol/B2: 3.63836	Sterimol/B3: 3.79261
Sterimol/B4: 5.93014	Sterimol/L: 14.8409

Surface and Volume Properties
Accessible surface: 521.724	Positive charged surface: 310.673	Negative charged surface: 211.051	Volume: 267.375
Hydrophobic surface: 403.725	Hydrophilic surface: 117.999

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

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

MMs01893704
IBS-ZINC04786360