MMsINC Database Search


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MMsINC code: MMs03466266

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)c1ccccc1C1N(CCC1)C

InChI:

InChI=1/C12H15NO2/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12(14)15/h2-3,5-6,11H,4,7-8H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4912 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.77811	SlogP: 2.247	Reactive groups: 0

Topological Properties
Globularity: 0.224614	Sterimol/B1: 2.39522	Sterimol/B2: 4.00172	Sterimol/B3: 5.44815
Sterimol/B4: 5.68297	Sterimol/L: 10.6599

Surface and Volume Properties
Accessible surface: 396.387	Positive charged surface: 280.289	Negative charged surface: 116.098	Volume: 202.125
Hydrophobic surface: 314.836	Hydrophilic surface: 81.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.