MMsINC Database Search


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

MMsINC code: MMs02335478

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C(=O)NC1C(=C1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H15NO2/c1-20-17(19)18-16-14(12-8-4-2-5-9-12)15(16)13-10-6-3-7-11-13/h2-11,16H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2199 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.04957	SlogP: 3.3356	Reactive groups: 0

Topological Properties
Globularity: 0.160113	Sterimol/B1: 3.69637	Sterimol/B2: 3.85241	Sterimol/B3: 5.05082
Sterimol/B4: 8.08819	Sterimol/L: 13.6371

Surface and Volume Properties
Accessible surface: 552.957	Positive charged surface: 342.882	Negative charged surface: 210.075	Volume: 271.25
Hydrophobic surface: 490.063	Hydrophilic surface: 62.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.