MMsINC Database Search


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MMsINC code: MMs03198610

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1(CC(N)CC1)c1ccccc1

InChI:

InChI=1/C12H15NO2/c13-10-6-7-12(8-10,11(14)15)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2674 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.61038	SlogP: 1.5202	Reactive groups: 0

Topological Properties
Globularity: 0.163808	Sterimol/B1: 3.31863	Sterimol/B2: 3.34685	Sterimol/B3: 3.56416
Sterimol/B4: 6.2524	Sterimol/L: 11.6539

Surface and Volume Properties
Accessible surface: 401.44	Positive charged surface: 253.642	Negative charged surface: 147.798	Volume: 204.75
Hydrophobic surface: 270.581	Hydrophilic surface: 130.859

Pharmacophoric Properties
Hydrogen bond donors: 3	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.