MMsINC Database Search


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MMsINC code: MMs00909781

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C25H25NO4/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-21(11-9-19)25(28)30-22-14-12-20(13-15-22)24(27)29-2/h7-17H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.967 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.23906	SlogP: 5.48707	Reactive groups: 0

Topological Properties
Globularity: 0.0193196	Sterimol/B1: 2.63293	Sterimol/B2: 2.89785	Sterimol/B3: 4.38029
Sterimol/B4: 4.55117	Sterimol/L: 26.7593

Surface and Volume Properties
Accessible surface: 756.542	Positive charged surface: 493.564	Negative charged surface: 257.514	Volume: 403.125
Hydrophobic surface: 648.099	Hydrophilic surface: 108.443

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.