MMsINC Database Search


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MMsINC code: MMs00909772

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C26H27NO4/c1-3-5-17-30-25(28)21-12-14-23(15-13-21)31-26(29)22-10-8-20(9-11-22)24-16-7-19(6-4-2)18-27-24/h7-16,18H,3-6,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.969 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -7.25282	SlogP: 5.87717	Reactive groups: 0

Topological Properties
Globularity: 0.0152465	Sterimol/B1: 2.39378	Sterimol/B2: 2.71877	Sterimol/B3: 3.96394
Sterimol/B4: 5.35006	Sterimol/L: 28.3067

Surface and Volume Properties
Accessible surface: 792.651	Positive charged surface: 510.872	Negative charged surface: 275.828	Volume: 421.75
Hydrophobic surface: 661.488	Hydrophilic surface: 131.163

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.