MMsINC Database Search


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

MMsINC code: MMs02554213

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)N1CCC(CC1)C

InChI:

InChI=1/C18H25NO3/c1-4-22-16-7-5-15(13-17(16)21-3)6-8-18(20)19-11-9-14(2)10-12-19/h5-8,13-14H,4,9-12H2,1-3H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.035 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -3.62818	SlogP: 3.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0296701	Sterimol/B1: 2.56521	Sterimol/B2: 3.42297	Sterimol/B3: 3.53386
Sterimol/B4: 7.9959	Sterimol/L: 17.7189

Surface and Volume Properties
Accessible surface: 601.489	Positive charged surface: 444.933	Negative charged surface: 156.556	Volume: 314.875
Hydrophobic surface: 509.435	Hydrophilic surface: 92.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.