MMsINC Database Search


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

MMsINC code: MMs02625487

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6793 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.43415	SlogP: 1.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0299183	Sterimol/B1: 2.53105	Sterimol/B2: 3.02737	Sterimol/B3: 3.23025
Sterimol/B4: 4.50041	Sterimol/L: 12.9882

Surface and Volume Properties
Accessible surface: 372.271	Positive charged surface: 241.466	Negative charged surface: 130.805	Volume: 163.5
Hydrophobic surface: 255.869	Hydrophilic surface: 116.402

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

Ions/Tautomers related molecules: no related molecules available.