MMsINC Database Search


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MMsINC code: MMs01325064

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1ccc(cc1)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C25H25NO5/c1-17(27)31-22-11-9-20(10-12-22)19-5-7-21(8-6-19)25(28)26-15-14-18-4-13-23(29-2)24(16-18)30-3/h4-13,16H,14-15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.888 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.24104	SlogP: 4.26857	Reactive groups: 0

Topological Properties
Globularity: 0.0330284	Sterimol/B1: 2.89392	Sterimol/B2: 3.41035	Sterimol/B3: 5.40396
Sterimol/B4: 6.11518	Sterimol/L: 25.5089

Surface and Volume Properties
Accessible surface: 754.494	Positive charged surface: 482.76	Negative charged surface: 261.157	Volume: 408
Hydrophobic surface: 648.678	Hydrophilic surface: 105.816

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.