MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02890913

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C=Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9478 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -3.33477	SlogP: 3.1674	Reactive groups: 1

Topological Properties
Globularity: 0.122284	Sterimol/B1: 2.49907	Sterimol/B2: 3.28973	Sterimol/B3: 4.25577
Sterimol/B4: 4.72988	Sterimol/L: 12.653

Surface and Volume Properties
Accessible surface: 389.487	Positive charged surface: 239.122	Negative charged surface: 150.365	Volume: 188.25
Hydrophobic surface: 256.52	Hydrophilic surface: 132.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.