MMsINC Database Search


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MMsINC code: MMs00629501

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(c1ccc(NC(=O)c2c(OC)cccc2OC)cc1)c1ccccc1

InChI:

InChI=1/C21H19NO4/c1-24-18-9-6-10-19(25-2)20(18)21(23)22-15-11-13-17(14-12-15)26-16-7-4-3-5-8-16/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)=128.625 kcal/mol

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

Topological Properties
Globularity: 0.0463222	Sterimol/B1: 2.39709	Sterimol/B2: 3.21553	Sterimol/B3: 4.29555
Sterimol/B4: 9.4512	Sterimol/L: 18.6443

Surface and Volume Properties
Accessible surface: 637.425	Positive charged surface: 417.288	Negative charged surface: 220.137	Volume: 337.375
Hydrophobic surface: 592.586	Hydrophilic surface: 44.839

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.