MMsINC Database Search


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MMsINC code: MMs01310375

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C25H23NO4/c1-16-8-11-19(12-9-16)24(28)20-6-4-5-7-21(20)25(29)30-15-23(27)26-22-13-10-17(2)14-18(22)3/h4-14H,15H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.512 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.94416	SlogP: 4.63836	Reactive groups: 0

Topological Properties
Globularity: 0.0712956	Sterimol/B1: 2.35773	Sterimol/B2: 2.3725	Sterimol/B3: 6.12473
Sterimol/B4: 10.6393	Sterimol/L: 18.1441

Surface and Volume Properties
Accessible surface: 717.672	Positive charged surface: 420.581	Negative charged surface: 297.091	Volume: 393.875
Hydrophobic surface: 633.697	Hydrophilic surface: 83.975

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.