MMsINC Database Search


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MMsINC code: MMs00448601

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)C=1c2c(NC(=O)C=1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H17NO3/c25-22-19(15-16-9-3-1-4-10-16)21(18-13-7-8-14-20(18)24-22)27-23(26)17-11-5-2-6-12-17/h1-14H,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.368 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.20424	SlogP: 4.44947	Reactive groups: 0

Topological Properties
Globularity: 0.137476	Sterimol/B1: 2.13354	Sterimol/B2: 2.25667	Sterimol/B3: 5.21889
Sterimol/B4: 10.8845	Sterimol/L: 14.5837

Surface and Volume Properties
Accessible surface: 592.773	Positive charged surface: 317.063	Negative charged surface: 275.71	Volume: 340.625
Hydrophobic surface: 517.292	Hydrophilic surface: 75.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.