MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03293726

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CCCC

InChI:

InChI=1/C14H17NO2/c1-2-3-8-17-14(16)9-11-10-15-13-7-5-4-6-12(11)13/h4-7,10,15H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2242 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.16218	SlogP: 3.05367	Reactive groups: 1

Topological Properties
Globularity: 0.0457451	Sterimol/B1: 2.94613	Sterimol/B2: 3.62967	Sterimol/B3: 4.26469
Sterimol/B4: 5.12331	Sterimol/L: 16.074

Surface and Volume Properties
Accessible surface: 494.794	Positive charged surface: 332.49	Negative charged surface: 159.264	Volume: 237.75
Hydrophobic surface: 392.29	Hydrophilic surface: 102.504

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

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.