MMsINC Database Search


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MMsINC code: MMs01368263

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H21NO3/c1-3-16(15-9-5-4-6-10-15)21(24)25-13-19(23)20-14(2)22-18-12-8-7-11-17(18)20/h4-12,16,22H,3,13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3662 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.24761	SlogP: 4.39602	Reactive groups: 0

Topological Properties
Globularity: 0.0951331	Sterimol/B1: 2.4109	Sterimol/B2: 3.07304	Sterimol/B3: 6.60039
Sterimol/B4: 7.02041	Sterimol/L: 17.3353

Surface and Volume Properties
Accessible surface: 616.759	Positive charged surface: 356.533	Negative charged surface: 255.049	Volume: 333.875
Hydrophobic surface: 520.031	Hydrophilic surface: 96.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.