MMsINC Database Search


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MMsINC code: MMs01263091

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C23H23NO3/c1-18(20-10-6-3-7-11-20)24-23(25)17-27-22-14-12-21(13-15-22)26-16-19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.633 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.52122	SlogP: 4.8837	Reactive groups: 0

Topological Properties
Globularity: 0.0298746	Sterimol/B1: 2.34191	Sterimol/B2: 3.31987	Sterimol/B3: 4.79625
Sterimol/B4: 6.57792	Sterimol/L: 22.4348

Surface and Volume Properties
Accessible surface: 697.742	Positive charged surface: 402.206	Negative charged surface: 295.536	Volume: 368.375
Hydrophobic surface: 620.092	Hydrophilic surface: 77.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.