MMsINC Database Search


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MMsINC code: MMs02886507

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)NCCCCO

InChI:

InChI=1/C12H17NO3/c14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.87295 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.80883	SlogP: 1.9517	Reactive groups: 0

Topological Properties
Globularity: 0.048668	Sterimol/B1: 2.097	Sterimol/B2: 3.617	Sterimol/B3: 3.62119
Sterimol/B4: 4.90337	Sterimol/L: 17.6575

Surface and Volume Properties
Accessible surface: 495.476	Positive charged surface: 343.824	Negative charged surface: 151.652	Volume: 228.875
Hydrophobic surface: 372.416	Hydrophilic surface: 123.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.