MMsINC Database Search


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MMsINC code: MMs01112765

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CC)c1cc(cc(OCC)c1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO3/c1-3-24-19-12-17(13-20(14-19)25-4-2)21(23)22-18-10-9-15-7-5-6-8-16(15)11-18/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)=92.4515 kcal/mol

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

Topological Properties
Globularity: 0.0206483	Sterimol/B1: 2.14679	Sterimol/B2: 2.63709	Sterimol/B3: 3.34356
Sterimol/B4: 9.45862	Sterimol/L: 18.5314

Surface and Volume Properties
Accessible surface: 640.021	Positive charged surface: 393.172	Negative charged surface: 235.366	Volume: 335
Hydrophobic surface: 541.032	Hydrophilic surface: 98.989

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.