MMsINC Database Search


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

MMsINC code: MMs02246100

Type: Neutral
Formula: C₁₁H₁₅N₂O₂+

SMILES:

OC(=O)C1CC(=[N+](CC1)C)c1[nH]ccc1

InChI:

InChI=1/C11H14N2O2/c1-13-6-4-8(11(14)15)7-10(13)9-3-2-5-12-9/h2-3,5,8H,4,6-7H2,1H3,(H,14,15)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2541 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -0.23517	SlogP: 0.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0763148	Sterimol/B1: 2.40736	Sterimol/B2: 2.78005	Sterimol/B3: 3.19479
Sterimol/B4: 6.33856	Sterimol/L: 12.8305

Surface and Volume Properties
Accessible surface: 411.053	Positive charged surface: 290.988	Negative charged surface: 120.065	Volume: 202.25
Hydrophobic surface: 275.005	Hydrophilic surface: 136.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs02246101
NCID-ZINC01591406