MMsINC Database Search


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

MMsINC code: MMs02891929

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(Cc1ccccc1)c1[nH]cc(C)c1C

InChI:

InChI=1/C14H15NO/c1-10-9-15-14(11(10)2)13(16)8-12-6-4-3-5-7-12/h3-7,9,15H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8233 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.43624	SlogP: 3.05691	Reactive groups: 0

Topological Properties
Globularity: 0.0775782	Sterimol/B1: 3.61424	Sterimol/B2: 3.6244	Sterimol/B3: 3.68949
Sterimol/B4: 4.16928	Sterimol/L: 14.5636

Surface and Volume Properties
Accessible surface: 453.022	Positive charged surface: 270.658	Negative charged surface: 182.364	Volume: 224.875
Hydrophobic surface: 384.257	Hydrophilic surface: 68.765

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.