MMsINC Database Search


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MMsINC code: MMs01395305

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)CCC(=O)c1ccc(cc1)C)CC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C25H23NO4/c1-18-11-13-20(14-12-18)23(27)15-16-25(29)30-17-24(28)26-22-10-6-5-9-21(22)19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.805 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.75853	SlogP: 4.80682	Reactive groups: 1

Topological Properties
Globularity: 0.0123721	Sterimol/B1: 2.56042	Sterimol/B2: 3.56485	Sterimol/B3: 4.99695
Sterimol/B4: 7.11049	Sterimol/L: 21.8844

Surface and Volume Properties
Accessible surface: 734.562	Positive charged surface: 422.341	Negative charged surface: 307.816	Volume: 397.25
Hydrophobic surface: 628.456	Hydrophilic surface: 106.106

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.