MMsINC Database Search


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MMsINC code: MMs02917677

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)CCC

InChI:

InChI=1/C25H25NO4/c1-3-6-18-11-15-21(16-12-18)30-17-19-9-13-20(14-10-19)24(27)26-23-8-5-4-7-22(23)25(28)29-2/h4-5,7-16H,3,6,17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.655 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.05924	SlogP: 5.52337	Reactive groups: 0

Topological Properties
Globularity: 0.0196354	Sterimol/B1: 2.73928	Sterimol/B2: 4.1153	Sterimol/B3: 5.2667
Sterimol/B4: 6.22125	Sterimol/L: 23.188

Surface and Volume Properties
Accessible surface: 739.133	Positive charged surface: 473.983	Negative charged surface: 265.15	Volume: 402.125
Hydrophobic surface: 649.003	Hydrophilic surface: 90.13

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.