MMsINC Database Search


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MMsINC code: MMs00579461

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1ccccc1COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C26H27NO4/c1-17(2)21-10-8-18(3)12-24(21)29-15-20-6-4-5-7-22(20)26(28)27-14-19-9-11-23-25(13-19)31-16-30-23/h4-13,17H,14-16H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.055 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -6.73712	SlogP: 5.88892	Reactive groups: 0

Topological Properties
Globularity: 0.0355337	Sterimol/B1: 2.14655	Sterimol/B2: 3.76543	Sterimol/B3: 4.00811
Sterimol/B4: 10.6801	Sterimol/L: 20.3558

Surface and Volume Properties
Accessible surface: 746.217	Positive charged surface: 472.588	Negative charged surface: 273.629	Volume: 414.875
Hydrophobic surface: 615.346	Hydrophilic surface: 130.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.