MMsINC Database Search


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

NCID-ZINC00397404

MMsINC code: MMs02215657

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1ccccc1NCC

InChI:

InChI=1/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4847 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.7384	SlogP: 0.4819	Reactive groups: 0

Topological Properties
Globularity: 0.0236317	Sterimol/B1: 2.37234	Sterimol/B2: 2.37376	Sterimol/B3: 4.27117
Sterimol/B4: 5.06661	Sterimol/L: 11.4083

Surface and Volume Properties
Accessible surface: 357.627	Positive charged surface: 206.543	Negative charged surface: 151.085	Volume: 164.125
Hydrophobic surface: 248.56	Hydrophilic surface: 109.067

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

MMs02215656
NCID-ZINC00397404