MMsINC Database Search


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MMsINC code: MMs00990089

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

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

InChI:

InChI=1/C26H27NO4/c1-3-5-6-7-19-8-17-24(27-18-19)20-9-11-22(12-10-20)26(29)31-23-15-13-21(14-16-23)25(28)30-4-2/h8-18H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.88 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -7.56627	SlogP: 5.87717	Reactive groups: 0

Topological Properties
Globularity: 0.0174273	Sterimol/B1: 2.61273	Sterimol/B2: 3.43957	Sterimol/B3: 4.292
Sterimol/B4: 4.40839	Sterimol/L: 28.1151

Surface and Volume Properties
Accessible surface: 785.82	Positive charged surface: 508.562	Negative charged surface: 272.363	Volume: 422.5
Hydrophobic surface: 656.802	Hydrophilic surface: 129.018

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.