MMsINC Database Search


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MMsINC code: MMs02616623

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccccc1

InChI:

InChI=1/C12H15NO2/c14-11(15)12(7-4-8-13-12)9-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.432 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.73507	SlogP: 1.43587	Reactive groups: 0

Topological Properties
Globularity: 0.155548	Sterimol/B1: 3.1111	Sterimol/B2: 3.52609	Sterimol/B3: 3.67351
Sterimol/B4: 5.08916	Sterimol/L: 11.8883

Surface and Volume Properties
Accessible surface: 403.271	Positive charged surface: 267.337	Negative charged surface: 135.934	Volume: 205.25
Hydrophobic surface: 321.677	Hydrophilic surface: 81.594

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: no related molecules available.