MMsINC Database Search


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MMsINC code: MMs02807942

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC)CC(C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-9(8-11(13)12-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.943 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.98962	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.122309	Sterimol/B1: 2.0579	Sterimol/B2: 2.38616	Sterimol/B3: 4.62826
Sterimol/B4: 4.84349	Sterimol/L: 13.4805

Surface and Volume Properties
Accessible surface: 406.58	Positive charged surface: 286.179	Negative charged surface: 120.401	Volume: 192.375
Hydrophobic surface: 341.452	Hydrophilic surface: 65.128

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.