MMsINC Database Search


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

MMsINC code: MMs00018851

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)C(N)Cc1ccccc1)C

InChI:

InChI=1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5034 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.51944	SlogP: 0.72937	Reactive groups: 0

Topological Properties
Globularity: 0.0538748	Sterimol/B1: 2.89618	Sterimol/B2: 3.08673	Sterimol/B3: 3.30128
Sterimol/B4: 4.35926	Sterimol/L: 13.0198

Surface and Volume Properties
Accessible surface: 398.471	Positive charged surface: 264.616	Negative charged surface: 133.855	Volume: 183.5
Hydrophobic surface: 316.352	Hydrophilic surface: 82.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.