MMsINC Database Search


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

MMsINC code: MMs00488549

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)C(C(=O)Nc1cc(ccc1)C)C1CCCCC1)CC

InChI:

InChI=1/C18H25NO3/c1-3-22-18(21)16(14-9-5-4-6-10-14)17(20)19-15-11-7-8-13(2)12-15/h7-8,11-12,14,16H,3-6,9-10H2,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6479 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -5.35402	SlogP: 3.69312	Reactive groups: 0

Topological Properties
Globularity: 0.0781173	Sterimol/B1: 2.80497	Sterimol/B2: 3.36786	Sterimol/B3: 4.45153
Sterimol/B4: 7.32169	Sterimol/L: 16.3586

Surface and Volume Properties
Accessible surface: 577.216	Positive charged surface: 401.19	Negative charged surface: 176.027	Volume: 311.375
Hydrophobic surface: 502.717	Hydrophilic surface: 74.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.