MMsINC Database Search


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MMsINC code: MMs00650292

Type: Neutral
Formula: C₂₃H₁₇NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H17NO4/c1-15-6-8-16(9-7-15)17-10-12-18(13-11-17)28-21(25)14-24-22(26)19-4-2-3-5-20(19)23(24)27/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7403 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -6.97553	SlogP: 3.86362	Reactive groups: 0

Topological Properties
Globularity: 0.0582088	Sterimol/B1: 3.15583	Sterimol/B2: 3.68833	Sterimol/B3: 4.68666
Sterimol/B4: 6.1927	Sterimol/L: 19.7541

Surface and Volume Properties
Accessible surface: 650.708	Positive charged surface: 336.116	Negative charged surface: 304.03	Volume: 351.75
Hydrophobic surface: 538.225	Hydrophilic surface: 112.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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.