MMsINC Database Search


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

MMsINC code: MMs02467757

Type: Ionized
Formula: C₁₃H₁₈NO+

SMILES:

OC1CC2[NH2+]C(CC2)C1c1ccccc1

InChI:

InChI=1/C13H17NO/c15-12-8-10-6-7-11(14-10)13(12)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2/p+1/t10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1802 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -1.73747	SlogP: 0.6292	Reactive groups: 0

Topological Properties
Globularity: 0.166504	Sterimol/B1: 3.47721	Sterimol/B2: 3.55879	Sterimol/B3: 3.7643
Sterimol/B4: 4.64659	Sterimol/L: 12.2118

Surface and Volume Properties
Accessible surface: 407.682	Positive charged surface: 292.812	Negative charged surface: 114.869	Volume: 212.375
Hydrophobic surface: 343.384	Hydrophilic surface: 64.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02467756
NCID-ZINC05496347