MMsINC Database Search


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MMsINC code: MMs01247087

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C21H19NO3/c1-14-8-3-6-13-19(14)22-20(23)15(2)25-21(24)18-12-7-10-16-9-4-5-11-17(16)18/h3-13,15H,1-2H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.221 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -6.1286	SlogP: 4.33222	Reactive groups: 0

Topological Properties
Globularity: 0.0493646	Sterimol/B1: 2.36125	Sterimol/B2: 3.68035	Sterimol/B3: 3.80083
Sterimol/B4: 6.49739	Sterimol/L: 18.1207

Surface and Volume Properties
Accessible surface: 610.567	Positive charged surface: 333.546	Negative charged surface: 265.167	Volume: 327
Hydrophobic surface: 539.117	Hydrophilic surface: 71.45

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.