MMsINC Database Search


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MMsINC code: MMs00666283

Type: Neutral
Formula: C₂₄H₁₇NO₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C24H17NO4/c1-28-23(26)18-12-6-8-14-22(18)29-24(27)19-15-21(16-9-3-2-4-10-16)25-20-13-7-5-11-17(19)20/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.441 kcal/mol

Physical Properties
Molecular Weight: 383.403 g/mol	logS: -6.86439	SlogP: 4.9076	Reactive groups: 0

Topological Properties
Globularity: 0.18659	Sterimol/B1: 2.2614	Sterimol/B2: 4.19502	Sterimol/B3: 8.41647
Sterimol/B4: 8.84282	Sterimol/L: 16.4852

Surface and Volume Properties
Accessible surface: 653.692	Positive charged surface: 380.378	Negative charged surface: 261.91	Volume: 363
Hydrophobic surface: 591.643	Hydrophilic surface: 62.049

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.