MMsINC Database Search


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MMsINC code: MMs02669880

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(C)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7181 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.65935	SlogP: 2.13322	Reactive groups: 0

Topological Properties
Globularity: 0.0657225	Sterimol/B1: 2.00066	Sterimol/B2: 2.85124	Sterimol/B3: 3.58668
Sterimol/B4: 6.77623	Sterimol/L: 12.2516

Surface and Volume Properties
Accessible surface: 400.842	Positive charged surface: 255.275	Negative charged surface: 145.567	Volume: 192.25
Hydrophobic surface: 335.429	Hydrophilic surface: 65.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.