MMsINC Database Search


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MMsINC code: MMs00936606

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4ccc(OCCCC)cc4)cc3)C1=O)cccc2

InChI:

InChI=1/C26H23NO4/c1-2-3-16-30-22-14-10-19(11-15-22)25(28)27-21-12-8-18(9-13-21)23-17-20-6-4-5-7-24(20)31-26(23)29/h4-15,17H,2-3,16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.014 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.61306	SlogP: 5.5774	Reactive groups: 0

Topological Properties
Globularity: 0.0233508	Sterimol/B1: 2.51338	Sterimol/B2: 3.75975	Sterimol/B3: 4.87263
Sterimol/B4: 5.72913	Sterimol/L: 25.759

Surface and Volume Properties
Accessible surface: 738.521	Positive charged surface: 439.257	Negative charged surface: 299.264	Volume: 403.25
Hydrophobic surface: 617.125	Hydrophilic surface: 121.396

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.