MMsINC Database Search


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MMsINC code: MMs03099066

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1CCN(CC1CC(O)=O)Cc1ccccc1

InChI:

InChI=1/C13H17NO3/c15-13(16)8-12-10-14(6-7-17-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6157 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.42557	SlogP: 1.6285	Reactive groups: 0

Topological Properties
Globularity: 0.0909828	Sterimol/B1: 2.63559	Sterimol/B2: 3.81924	Sterimol/B3: 4.28868
Sterimol/B4: 4.30243	Sterimol/L: 15.3737

Surface and Volume Properties
Accessible surface: 463.113	Positive charged surface: 319.396	Negative charged surface: 143.716	Volume: 231.875
Hydrophobic surface: 355.091	Hydrophilic surface: 108.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.