MMsINC Database Search


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

MMsINC code: MMs00000989

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

O(C)c1cc(ccc1)C1[NH2+]CCC1

InChI:

InChI=1/C11H15NO/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5642 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.70375	SlogP: 1.189	Reactive groups: 0

Topological Properties
Globularity: 0.0811121	Sterimol/B1: 2.65222	Sterimol/B2: 3.31484	Sterimol/B3: 3.41305
Sterimol/B4: 5.12947	Sterimol/L: 12.8043

Surface and Volume Properties
Accessible surface: 403.508	Positive charged surface: 317.278	Negative charged surface: 86.2299	Volume: 195
Hydrophobic surface: 348.967	Hydrophilic surface: 54.541

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

Parent related molecule:

MMs00000988
ACDBLOCKS-ZINC02582587