MMsINC Database Search


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MMsINC code: MMs00537728

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H17NO3/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(17)20/h6-9,13-14H,2-5H2,1H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2384 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.42518	SlogP: 2.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0770904	Sterimol/B1: 2.70786	Sterimol/B2: 3.06537	Sterimol/B3: 4.67998
Sterimol/B4: 5.05876	Sterimol/L: 14.9646

Surface and Volume Properties
Accessible surface: 488.134	Positive charged surface: 294.959	Negative charged surface: 193.175	Volume: 261.125
Hydrophobic surface: 384.398	Hydrophilic surface: 103.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.