MMsINC Database Search


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

MMsINC code: MMs02307072

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C1(N)CCCc2c1cccc2

InChI:

InChI=1/C11H13NO2/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7,12H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4276 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.9465	SlogP: 1.57297	Reactive groups: 0

Topological Properties
Globularity: 0.183741	Sterimol/B1: 3.50438	Sterimol/B2: 3.63567	Sterimol/B3: 3.71705
Sterimol/B4: 5.45464	Sterimol/L: 9.7678

Surface and Volume Properties
Accessible surface: 374.629	Positive charged surface: 234.782	Negative charged surface: 139.848	Volume: 184.875
Hydrophobic surface: 252.437	Hydrophilic surface: 122.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02307073
NCID-ZINC01671080