MMsINC Database Search


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

MMsINC code: MMs01671010

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(CC)c1cc(C(O)=O)c(NC(=O)c2ccc(cc2C(C)C)C(C)C)cc1OC

InChI:

InChI=1/C23H29NO5/c1-7-29-21-11-18(23(26)27)19(12-20(21)28-6)24-22(25)16-9-8-15(13(2)3)10-17(16)14(4)5/h8-14H,7H2,1-6H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.904 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -6.76096	SlogP: 5.2912	Reactive groups: 0

Topological Properties
Globularity: 0.0361262	Sterimol/B1: 3.66666	Sterimol/B2: 3.83243	Sterimol/B3: 5.83966
Sterimol/B4: 6.16266	Sterimol/L: 19.5491

Surface and Volume Properties
Accessible surface: 705.265	Positive charged surface: 501.112	Negative charged surface: 204.153	Volume: 394.625
Hydrophobic surface: 484.788	Hydrophilic surface: 220.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01671011
ENAMINE-ZINC06550244