MMsINC Database Search


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MMsINC code: MMs02579500

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)N(CC)CC)=C1c1ccccc1

InChI:

InChI=1/C21H21NO4/c1-3-22(4-2)18(23)14-25-21-19(24)16-12-8-9-13-17(16)26-20(21)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.411 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.3559	SlogP: 3.5155	Reactive groups: 1

Topological Properties
Globularity: 0.0915757	Sterimol/B1: 3.34342	Sterimol/B2: 4.03826	Sterimol/B3: 5.38892
Sterimol/B4: 6.4741	Sterimol/L: 16.5362

Surface and Volume Properties
Accessible surface: 616.438	Positive charged surface: 377.253	Negative charged surface: 239.185	Volume: 341.5
Hydrophobic surface: 509.172	Hydrophilic surface: 107.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.