MMsINC Database Search


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

MMsINC code: MMs00768570

Type: Tautomer
Formula: C₂₄H₂₅NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C24H25NO5/c1-15-20(23(26)28-3)22(21(16(2)25-15)24(27)29-4)18-10-12-19(13-11-18)30-14-17-8-6-5-7-9-17/h5-13,20,22H,14H2,1-4H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.485 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -4.85621	SlogP: 4.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0941106	Sterimol/B1: 2.19728	Sterimol/B2: 3.41503	Sterimol/B3: 5.29591
Sterimol/B4: 8.80558	Sterimol/L: 18.2246

Surface and Volume Properties
Accessible surface: 678.381	Positive charged surface: 459.142	Negative charged surface: 219.238	Volume: 394.375
Hydrophobic surface: 610.535	Hydrophilic surface: 67.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00768569
CHEMBRIDGE-ZINC04344286