MMsINC Database Search


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

MMsINC code: MMs00006102

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(NC(C)c1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-8(11-9(2)12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0647 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.86558	SlogP: 1.9792	Reactive groups: 0

Topological Properties
Globularity: 0.142072	Sterimol/B1: 2.28119	Sterimol/B2: 2.35062	Sterimol/B3: 4.26306
Sterimol/B4: 5.49479	Sterimol/L: 11.9946

Surface and Volume Properties
Accessible surface: 381.296	Positive charged surface: 223.349	Negative charged surface: 157.947	Volume: 176.5
Hydrophobic surface: 316.596	Hydrophilic surface: 64.7

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.