MMsINC Database Search


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

MMsINC code: MMs02300611

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(N)CCCc1ccccc1

InChI:

InChI=1/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3159 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.8241	SlogP: 1.42117	Reactive groups: 0

Topological Properties
Globularity: 0.0686228	Sterimol/B1: 2.57174	Sterimol/B2: 3.52328	Sterimol/B3: 3.79169
Sterimol/B4: 3.82473	Sterimol/L: 13.9756

Surface and Volume Properties
Accessible surface: 423.86	Positive charged surface: 261.217	Negative charged surface: 162.643	Volume: 199.625
Hydrophobic surface: 280.222	Hydrophilic surface: 143.638

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: no related molecules available.