MMsINC Database Search


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MMsINC code: MMs02674039

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(=O)Nc1cc(ccc1)C)C1CCCCC1C

InChI:

InChI=1/C15H21NO2/c1-11-6-5-8-13(10-11)16-15(17)18-14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,16,17)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5876 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.81062	SlogP: 4.12222	Reactive groups: 0

Topological Properties
Globularity: 0.0870208	Sterimol/B1: 2.73154	Sterimol/B2: 2.77908	Sterimol/B3: 4.35431
Sterimol/B4: 5.73421	Sterimol/L: 14.7455

Surface and Volume Properties
Accessible surface: 501.983	Positive charged surface: 349.551	Negative charged surface: 152.432	Volume: 258.625
Hydrophobic surface: 444.669	Hydrophilic surface: 57.314

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

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.