MMsINC Database Search


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

MMsINC code: MMs00217782

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)c1cc2c3CC(CCc3[nH]c2cc1)C)C

InChI:

InChI=1/C15H17NO2/c1-9-3-5-13-11(7-9)12-8-10(15(17)18-2)4-6-14(12)16-13/h4,6,8-9,16H,3,5,7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1197 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.66054	SlogP: 3.07924	Reactive groups: 0

Topological Properties
Globularity: 0.0235992	Sterimol/B1: 2.32125	Sterimol/B2: 2.82159	Sterimol/B3: 3.07755
Sterimol/B4: 7.06489	Sterimol/L: 15.3121

Surface and Volume Properties
Accessible surface: 480.567	Positive charged surface: 354.151	Negative charged surface: 120.967	Volume: 243.625
Hydrophobic surface: 392.059	Hydrophilic surface: 88.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.