MMsINC Database Search


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MMsINC code: MMs02673001

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(=O)Nc1ccccc1C)C1CCCCC1C

InChI:

InChI=1/C15H21NO2/c1-11-7-3-5-9-13(11)16-15(17)18-14-10-6-4-8-12(14)2/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3,(H,16,17)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9195 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.49717	SlogP: 4.12222	Reactive groups: 0

Topological Properties
Globularity: 0.0529329	Sterimol/B1: 2.45537	Sterimol/B2: 2.78359	Sterimol/B3: 3.99932
Sterimol/B4: 6.63228	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 501.634	Positive charged surface: 341.429	Negative charged surface: 160.205	Volume: 258.75
Hydrophobic surface: 444.019	Hydrophilic surface: 57.615

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.