MMsINC Database Search


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

MMsINC code: MMs02791722

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OCc1cc(ccc1)-c1cc(NC=O)ccc1

InChI:

InChI=1/C14H13NO2/c16-9-11-3-1-4-12(7-11)13-5-2-6-14(8-13)15-10-17/h1-8,10,16H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4747 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.68065	SlogP: 2.6806	Reactive groups: 0

Topological Properties
Globularity: 0.0181384	Sterimol/B1: 2.32512	Sterimol/B2: 2.5553	Sterimol/B3: 2.99066
Sterimol/B4: 6.98279	Sterimol/L: 14.4277

Surface and Volume Properties
Accessible surface: 454.525	Positive charged surface: 268.919	Negative charged surface: 175.225	Volume: 224.625
Hydrophobic surface: 308.259	Hydrophilic surface: 146.266

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:

Ions/Tautomers related molecules: no related molecules available.