MMsINC Database Search


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MMsINC code: MMs02231205

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)C)CCCc1ccccc1

InChI:

InChI=1/C13H17NO3/c1-10(15)14-12(13(16)17)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3815 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.31267	SlogP: 1.59857	Reactive groups: 0

Topological Properties
Globularity: 0.0890418	Sterimol/B1: 2.13688	Sterimol/B2: 3.27242	Sterimol/B3: 3.60024
Sterimol/B4: 7.58037	Sterimol/L: 13.5331

Surface and Volume Properties
Accessible surface: 489.242	Positive charged surface: 294.57	Negative charged surface: 194.672	Volume: 237.25
Hydrophobic surface: 357.253	Hydrophilic surface: 131.989

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02231206
NCID-ZINC01570994