MMsINC Database Search


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MMsINC code: MMs02402176

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1(NCCC1)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO2/c1-9-3-5-10(6-4-9)12(11(14)15)7-2-8-13-12/h3-6,13H,2,7-8H2,1H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8753 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.14752	SlogP: 1.96982	Reactive groups: 0

Topological Properties
Globularity: 0.181993	Sterimol/B1: 3.23596	Sterimol/B2: 3.43273	Sterimol/B3: 4.48479
Sterimol/B4: 4.56795	Sterimol/L: 11.8364

Surface and Volume Properties
Accessible surface: 416.676	Positive charged surface: 270.793	Negative charged surface: 145.882	Volume: 205.75
Hydrophobic surface: 322.853	Hydrophilic surface: 93.823

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.