MMsINC Database Search


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MMsINC code: MMs02216734

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(CC)C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-3-9(2)12-11(13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0257 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.3872	SlogP: 2.2149	Reactive groups: 0

Topological Properties
Globularity: 0.106305	Sterimol/B1: 2.32652	Sterimol/B2: 2.45225	Sterimol/B3: 4.49355
Sterimol/B4: 5.59074	Sterimol/L: 12.3618

Surface and Volume Properties
Accessible surface: 405.987	Positive charged surface: 250.172	Negative charged surface: 155.815	Volume: 194.875
Hydrophobic surface: 332.653	Hydrophilic surface: 73.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.