MMsINC Database Search


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MMsINC code: MMs02300916

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O1CCN(C(=O)c2ccccc2)C(C1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO3/c25-22(19-12-6-2-7-13-19)24-16-17-27-23(26,20-14-8-3-9-15-20)21(24)18-10-4-1-5-11-18/h1-15,21,26H,16-17H2/t21-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.909 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.10572	SlogP: 4.1526	Reactive groups: 0

Topological Properties
Globularity: 0.103699	Sterimol/B1: 2.53985	Sterimol/B2: 3.72546	Sterimol/B3: 4.11323
Sterimol/B4: 8.99293	Sterimol/L: 16.5269

Surface and Volume Properties
Accessible surface: 580.165	Positive charged surface: 370.245	Negative charged surface: 209.92	Volume: 348
Hydrophobic surface: 543.638	Hydrophilic surface: 36.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.