MMsINC Database Search


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MMsINC code: MMs01415174

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(c1cc(ccc1)C(OCC(=O)Nc1ccc(OC)cc1)=O)c1ccccc1

InChI:

InChI=1/C22H19NO5/c1-26-18-12-10-17(11-13-18)23-21(24)15-27-22(25)16-6-5-9-20(14-16)28-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.684 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.59613	SlogP: 4.283	Reactive groups: 0

Topological Properties
Globularity: 0.0314385	Sterimol/B1: 3.53025	Sterimol/B2: 3.92726	Sterimol/B3: 3.95594
Sterimol/B4: 5.07533	Sterimol/L: 23.0458

Surface and Volume Properties
Accessible surface: 676.773	Positive charged surface: 412.817	Negative charged surface: 263.956	Volume: 358.875
Hydrophobic surface: 581.591	Hydrophilic surface: 95.182

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.