MMsINC Database Search


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MMsINC code: MMs00617777

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CC)c1cc(cc(OCC)c1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO3/c1-3-24-17-12-16(13-18(14-17)25-4-2)21(23)22-20-11-7-9-15-8-5-6-10-19(15)20/h5-14H,3-4H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.584 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.98793	SlogP: 4.8895	Reactive groups: 0

Topological Properties
Globularity: 0.0261152	Sterimol/B1: 2.22267	Sterimol/B2: 2.4367	Sterimol/B3: 3.75371
Sterimol/B4: 8.99982	Sterimol/L: 17.7244

Surface and Volume Properties
Accessible surface: 627.878	Positive charged surface: 383.072	Negative charged surface: 233.447	Volume: 334.5
Hydrophobic surface: 533.88	Hydrophilic surface: 93.998

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.