MMsINC Database Search


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

MMsINC code: MMs01763614

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CN1C(=O)C(CC1=O)Cc1cc(cc(c1)C)C

InChI:

InChI=1/C22H25NO4/c1-14-7-15(2)9-17(8-14)10-18-12-21(24)23(22(18)25)13-16-5-6-19(26-3)20(11-16)27-4/h5-9,11,18H,10,12-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6826 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.47754	SlogP: 3.70481	Reactive groups: 0

Topological Properties
Globularity: 0.121456	Sterimol/B1: 2.14934	Sterimol/B2: 3.81837	Sterimol/B3: 6.8114
Sterimol/B4: 7.1413	Sterimol/L: 16.8233

Surface and Volume Properties
Accessible surface: 649.882	Positive charged surface: 468.426	Negative charged surface: 181.456	Volume: 366.125
Hydrophobic surface: 581.555	Hydrophilic surface: 68.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.