MMsINC Database Search


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MMsINC code: MMs00775505

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

o1cccc1C(=O)NCC(CCCC)CC

InChI:

InChI=1/C13H21NO2/c1-3-5-7-11(4-2)10-14-13(15)12-8-6-9-16-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3715 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -4.07421	SlogP: 3.2258	Reactive groups: 0

Topological Properties
Globularity: 0.0574848	Sterimol/B1: 2.32094	Sterimol/B2: 2.56254	Sterimol/B3: 3.78399
Sterimol/B4: 7.98703	Sterimol/L: 15.7384

Surface and Volume Properties
Accessible surface: 504.404	Positive charged surface: 333.408	Negative charged surface: 170.996	Volume: 242.875
Hydrophobic surface: 406.802	Hydrophilic surface: 97.602

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.