MMsINC Database Search


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MMsINC code: MMs01544390

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1c(cccc1CC)CC)=O

InChI:

InChI=1/C26H27NO4/c1-3-20-11-8-12-21(4-2)25(20)27-24(28)18-31-26(29)22-13-15-23(16-14-22)30-17-19-9-6-5-7-10-19/h5-16H,3-4,17-18H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.925 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -6.9327	SlogP: 5.45224	Reactive groups: 0

Topological Properties
Globularity: 0.0550552	Sterimol/B1: 2.53851	Sterimol/B2: 3.5971	Sterimol/B3: 4.66541
Sterimol/B4: 8.30856	Sterimol/L: 21.8533

Surface and Volume Properties
Accessible surface: 760.189	Positive charged surface: 457.425	Negative charged surface: 302.764	Volume: 419.75
Hydrophobic surface: 641.232	Hydrophilic surface: 118.957

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.