MMsINC Database Search


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

MMsINC code: MMs00160119

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

Oc1cc(ccc1)C1C2=C(N(C3=C1C(=O)CCC3)C)CCCC2=O

InChI:

InChI=1/C20H21NO3/c1-21-14-7-3-9-16(23)19(14)18(12-5-2-6-13(22)11-12)20-15(21)8-4-10-17(20)24/h2,5-6,11,18,22H,3-4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7139 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.03277	SlogP: 3.4354	Reactive groups: 1

Topological Properties
Globularity: 0.307001	Sterimol/B1: 2.88795	Sterimol/B2: 5.46113	Sterimol/B3: 5.71201
Sterimol/B4: 6.19643	Sterimol/L: 12.1769

Surface and Volume Properties
Accessible surface: 534.099	Positive charged surface: 371.18	Negative charged surface: 162.919	Volume: 310.75
Hydrophobic surface: 422.922	Hydrophilic surface: 111.177

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