MMsINC Database Search


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MMsINC code: MMs03346031

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O=C(C1C2CC(CC2)C1C(=O)N)c1ccccc1

InChI:

InChI=1/C15H17NO2/c16-15(18)13-11-7-6-10(8-11)12(13)14(17)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H2,16,18)/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.751 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.47731	SlogP: 2.0169	Reactive groups: 0

Topological Properties
Globularity: 0.174141	Sterimol/B1: 3.31164	Sterimol/B2: 3.82718	Sterimol/B3: 3.89129
Sterimol/B4: 5.03818	Sterimol/L: 12.4961

Surface and Volume Properties
Accessible surface: 434.005	Positive charged surface: 283.548	Negative charged surface: 150.458	Volume: 233.625
Hydrophobic surface: 354.817	Hydrophilic surface: 79.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.