MMsINC Database Search


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MMsINC code: MMs02718000

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C23H23NO3/c1-2-26-23(25)22(19-11-7-4-8-12-19)24-20-13-15-21(16-14-20)27-17-18-9-5-3-6-10-18/h3-16,22,24H,2,17H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.462 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.5029	SlogP: 5.3438	Reactive groups: 0

Topological Properties
Globularity: 0.0569358	Sterimol/B1: 2.43959	Sterimol/B2: 3.94865	Sterimol/B3: 3.9532
Sterimol/B4: 8.51959	Sterimol/L: 19.892

Surface and Volume Properties
Accessible surface: 688.641	Positive charged surface: 408.342	Negative charged surface: 280.299	Volume: 368.875
Hydrophobic surface: 626.722	Hydrophilic surface: 61.919

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.