MMsINC Database Search


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MMsINC code: MMs00644608

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)c1ccc(cc1)-c1ccccc1)cccc2)C

InChI:

InChI=1/C23H17NO3/c1-27-23(26)20-15-24(21-10-6-5-9-19(20)21)22(25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.128 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.53211	SlogP: 4.7834	Reactive groups: 0

Topological Properties
Globularity: 0.114233	Sterimol/B1: 2.47982	Sterimol/B2: 4.27639	Sterimol/B3: 5.32456
Sterimol/B4: 9.28012	Sterimol/L: 17.9296

Surface and Volume Properties
Accessible surface: 620.012	Positive charged surface: 322.646	Negative charged surface: 281.224	Volume: 345
Hydrophobic surface: 540.112	Hydrophilic surface: 79.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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.