MMsINC Database Search


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MMsINC code: MMs02830628

Type: Neutral
Formula: C₂₆H₂₇NO₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)\C=C\c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C26H27NO3/c1-2-3-19-29-24-14-9-21(10-15-24)11-18-26(28)27-23-12-16-25(17-13-23)30-20-22-7-5-4-6-8-22/h4-18H,2-3,19-20H2,1H3,(H,27,28)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.26 kcal/mol

Physical Properties
Molecular Weight: 401.506 g/mol	logS: -6.77355	SlogP: 6.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0110761	Sterimol/B1: 2.49776	Sterimol/B2: 3.34112	Sterimol/B3: 3.50664
Sterimol/B4: 6.67171	Sterimol/L: 27.642

Surface and Volume Properties
Accessible surface: 780.315	Positive charged surface: 473.28	Negative charged surface: 307.035	Volume: 414.5
Hydrophobic surface: 694.569	Hydrophilic surface: 85.746

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.