MMsINC Database Search


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MMsINC code: MMs00310325

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

o1cccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C15H17NO2/c1-12(9-10-13-6-3-2-4-7-13)16-15(17)14-8-5-11-18-14/h2-8,11-12H,9-10H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3555 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.64093	SlogP: 3.03067	Reactive groups: 0

Topological Properties
Globularity: 0.0689378	Sterimol/B1: 2.2926	Sterimol/B2: 2.5028	Sterimol/B3: 4.24908
Sterimol/B4: 7.54809	Sterimol/L: 15.5892

Surface and Volume Properties
Accessible surface: 504.278	Positive charged surface: 285.881	Negative charged surface: 218.396	Volume: 252.75
Hydrophobic surface: 438.136	Hydrophilic surface: 66.142

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

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Ions/Tautomers related molecules: no related molecules available.