MMsINC Database Search


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

MMsINC code: MMs02249714

Type: Neutral
Formula: C₂₉H₂₅NO₄

SMILES:

O(C(C(=O)NC)(c1ccccc1)c1ccccc1)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H25NO4/c1-30-26(31)29(24-18-10-4-11-19-24,25-20-12-5-13-21-25)34-27(32)28(33,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-21,33H,1H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.213 kcal/mol

Physical Properties
Molecular Weight: 451.522 g/mol	logS: -7.04034	SlogP: 4.7785	Reactive groups: 0

Topological Properties
Globularity: 0.344079	Sterimol/B1: 2.25089	Sterimol/B2: 4.57748	Sterimol/B3: 6.43133
Sterimol/B4: 10.6892	Sterimol/L: 15.3667

Surface and Volume Properties
Accessible surface: 702.136	Positive charged surface: 424.382	Negative charged surface: 277.754	Volume: 439.25
Hydrophobic surface: 663.554	Hydrophilic surface: 38.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.