MMsINC Database Search


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MMsINC code: MMs01578663

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(CC(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.674 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -6.01851	SlogP: 4.034	Reactive groups: 0

Topological Properties
Globularity: 0.0109777	Sterimol/B1: 2.50627	Sterimol/B2: 3.1855	Sterimol/B3: 3.19767
Sterimol/B4: 6.93479	Sterimol/L: 20.7945

Surface and Volume Properties
Accessible surface: 639.998	Positive charged surface: 377.402	Negative charged surface: 251.939	Volume: 338.625
Hydrophobic surface: 532.063	Hydrophilic surface: 107.935

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.