MMsINC Database Search


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

MMsINC code: MMs00872711

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(CCC)c1ccc(cc1)CC1CCC(=O)NC1=O

InChI:

InChI=1/C15H19NO3/c1-2-9-19-13-6-3-11(4-7-13)10-12-5-8-14(17)16-15(12)18/h3-4,6-7,12H,2,5,8-10H2,1H3,(H,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5073 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.54816	SlogP: 2.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0448002	Sterimol/B1: 3.18945	Sterimol/B2: 3.30237	Sterimol/B3: 3.42987
Sterimol/B4: 5.50079	Sterimol/L: 16.6588

Surface and Volume Properties
Accessible surface: 507.937	Positive charged surface: 347.801	Negative charged surface: 160.136	Volume: 258.5
Hydrophobic surface: 380.922	Hydrophilic surface: 127.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.