MMsINC Database Search


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

MMsINC code: MMs02319465

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(Nc1ccccc1)CC

InChI:

InChI=1/C10H13NO2/c1-2-9(10(12)13)11-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1973 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.70616	SlogP: 1.9617	Reactive groups: 0

Topological Properties
Globularity: 0.150857	Sterimol/B1: 2.11518	Sterimol/B2: 2.51374	Sterimol/B3: 4.26063
Sterimol/B4: 6.3647	Sterimol/L: 11.1908

Surface and Volume Properties
Accessible surface: 387.727	Positive charged surface: 234.772	Negative charged surface: 152.955	Volume: 181
Hydrophobic surface: 271.684	Hydrophilic surface: 116.043

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

MMs02319466
NCID-ZINC01686570