MMsINC Database Search


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MMsINC code: MMs01280925

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19NO4/c1-14-7-8-17(21(24)25-2)12-19(14)22-20(23)13-26-18-10-9-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.683 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.85177	SlogP: 3.95232	Reactive groups: 0

Topological Properties
Globularity: 0.0107763	Sterimol/B1: 1.99737	Sterimol/B2: 2.27286	Sterimol/B3: 3.14025
Sterimol/B4: 9.28245	Sterimol/L: 19.7883

Surface and Volume Properties
Accessible surface: 634.718	Positive charged surface: 391.107	Negative charged surface: 232.793	Volume: 336.875
Hydrophobic surface: 550.31	Hydrophilic surface: 84.408

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.