MMsINC Database Search


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MMsINC code: MMs02726996

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(=O)c1ccccc1)C)c1ccccc1C

InChI:

InChI=1/C23H21NO3/c1-16-8-6-7-11-21(16)27-17(2)23(26)24-20-14-12-19(13-15-20)22(25)18-9-4-3-5-10-18/h3-15,17H,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.807 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.99218	SlogP: 4.63202	Reactive groups: 0

Topological Properties
Globularity: 0.0383168	Sterimol/B1: 2.31414	Sterimol/B2: 2.51652	Sterimol/B3: 4.72775
Sterimol/B4: 6.18915	Sterimol/L: 21.003

Surface and Volume Properties
Accessible surface: 650.772	Positive charged surface: 361.682	Negative charged surface: 289.091	Volume: 357.25
Hydrophobic surface: 558.104	Hydrophilic surface: 92.668

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.