MMsINC Database Search


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MMsINC code: MMs01553227

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(c1ccc(NC(=O)c2ccc(OC)cc2OC)cc1)c1ccccc1

InChI:

InChI=1/C21H19NO4/c1-24-18-12-13-19(20(14-18)25-2)21(23)22-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.697 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.23834	SlogP: 4.7484	Reactive groups: 0

Topological Properties
Globularity: 0.0196471	Sterimol/B1: 1.99283	Sterimol/B2: 3.19557	Sterimol/B3: 3.35605
Sterimol/B4: 8.2545	Sterimol/L: 20.2647

Surface and Volume Properties
Accessible surface: 628.635	Positive charged surface: 421.657	Negative charged surface: 206.978	Volume: 335.375
Hydrophobic surface: 582.528	Hydrophilic surface: 46.107

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.