MMsINC Database Search


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

MMsINC code: MMs02720160

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O)c1cc2CCCc2cc1

InChI:

InChI=1/C25H23NO4/c1-29-25(28)22-7-2-3-8-23(22)26-24(27)19-11-9-17(10-12-19)16-30-21-14-13-18-5-4-6-20(18)15-21/h2-3,7-15H,4-6,16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.595 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.9159	SlogP: 5.05954	Reactive groups: 0

Topological Properties
Globularity: 0.0322841	Sterimol/B1: 2.15767	Sterimol/B2: 3.74559	Sterimol/B3: 4.16964
Sterimol/B4: 8.95385	Sterimol/L: 21.9051

Surface and Volume Properties
Accessible surface: 715.991	Positive charged surface: 464.17	Negative charged surface: 251.82	Volume: 390.125
Hydrophobic surface: 648.967	Hydrophilic surface: 67.024

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.