MMsINC Database Search


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

MMsINC code: MMs02331304

Type: Tautomer
Formula: C₁₃H₁₇NO₂

SMILES:

O=C(NCCCc1ccccc1)\C=C(\O)/C

InChI:

InChI=1/C13H17NO2/c1-11(15)10-13(16)14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9H2,1H3,(H,14,16)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5234 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.98151	SlogP: 2.19717	Reactive groups: 0

Topological Properties
Globularity: 0.0527343	Sterimol/B1: 2.67278	Sterimol/B2: 3.41785	Sterimol/B3: 3.82858
Sterimol/B4: 4.17368	Sterimol/L: 16.5927

Surface and Volume Properties
Accessible surface: 476.931	Positive charged surface: 299.166	Negative charged surface: 177.765	Volume: 229.875
Hydrophobic surface: 388.826	Hydrophilic surface: 88.105

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:

Parent related molecule:

MMs02331300
NCID-ZINC01701866