MMsINC Database Search


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MMsINC code: MMs01283627

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-16-8-9-19(23(26)27-2)14-21(16)24-22(25)15-28-20-12-10-18(11-13-20)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.351 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.40027	SlogP: 4.46612	Reactive groups: 0

Topological Properties
Globularity: 0.00861769	Sterimol/B1: 2.04345	Sterimol/B2: 2.38168	Sterimol/B3: 3.21275
Sterimol/B4: 9.08951	Sterimol/L: 22.0435

Surface and Volume Properties
Accessible surface: 677.845	Positive charged surface: 404.315	Negative charged surface: 262.936	Volume: 366.75
Hydrophobic surface: 593.437	Hydrophilic surface: 84.408

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

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.