MMsINC Database Search


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

MMsINC code: MMs03537151

Type: Ionized
Formula: C₁₀H₁₁N₂O₂+

SMILES:

O=C1c2c([nH]cc2CC[NH3+])C=CC1=O

InChI:

InChI=1/C10H10N2O2/c11-4-3-6-5-12-7-1-2-8(13)10(14)9(6)7/h1-2,5,12H,3-4,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6751 kcal/mol

Physical Properties
Molecular Weight: 191.21 g/mol	logS: -0.9475	SlogP: -0.42233	Reactive groups: 1

Topological Properties
Globularity: 0.0510682	Sterimol/B1: 2.45116	Sterimol/B2: 2.79053	Sterimol/B3: 2.97685
Sterimol/B4: 7.081	Sterimol/L: 11.6328

Surface and Volume Properties
Accessible surface: 382.577	Positive charged surface: 251.531	Negative charged surface: 131.046	Volume: 180.875
Hydrophobic surface: 177.45	Hydrophilic surface: 205.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03537150
PUBCHEM-ZINC06091172