MMsINC Database Search


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

MMsINC code: MMs02215911

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(Nc1ccc(cc1)CC)C

InChI:

InChI=1/C10H13NO/c1-3-9-4-6-10(7-5-9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8645 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.58347	SlogP: 2.20737	Reactive groups: 0

Topological Properties
Globularity: 0.0454536	Sterimol/B1: 2.11845	Sterimol/B2: 3.38636	Sterimol/B3: 3.46452
Sterimol/B4: 4.14281	Sterimol/L: 13.2429

Surface and Volume Properties
Accessible surface: 386.867	Positive charged surface: 243.675	Negative charged surface: 143.193	Volume: 177.5
Hydrophobic surface: 309.789	Hydrophilic surface: 77.078

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.