MMsINC Database Search


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

MMsINC code: MMs02628273

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1cc2c3c([nH]c2cc1)CC(CC3=O)(C)C

InChI:

InChI=1/C14H15NO2/c1-14(2)6-11-13(12(17)7-14)9-5-8(16)3-4-10(9)15-11/h3-5,15-16H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4501 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.06866	SlogP: 3.02857	Reactive groups: 0

Topological Properties
Globularity: 0.0805042	Sterimol/B1: 3.117	Sterimol/B2: 3.70478	Sterimol/B3: 3.98485
Sterimol/B4: 4.55454	Sterimol/L: 12.8599

Surface and Volume Properties
Accessible surface: 429.923	Positive charged surface: 268.531	Negative charged surface: 156.718	Volume: 222.75
Hydrophobic surface: 284.883	Hydrophilic surface: 145.04

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.