MMsINC Database Search


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MMsINC code: MMs00931096

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(CC(=O)Nc1ccccc1C(OCC(=O)c1ccccc1)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H23NO5/c1-17-12-13-20(14-18(17)2)30-16-24(28)26-22-11-7-6-10-21(22)25(29)31-15-23(27)19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.04 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.86051	SlogP: 4.36064	Reactive groups: 0

Topological Properties
Globularity: 0.0112683	Sterimol/B1: 2.48587	Sterimol/B2: 3.14955	Sterimol/B3: 3.80881
Sterimol/B4: 10.7471	Sterimol/L: 21.8723

Surface and Volume Properties
Accessible surface: 749.18	Positive charged surface: 432.647	Negative charged surface: 316.533	Volume: 402.375
Hydrophobic surface: 640.553	Hydrophilic surface: 108.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.