MMsINC Database Search


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MMsINC code: MMs00571579

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(C)c1ccc(cc1)Cn1c2c(cc(O)c3c2cccc3)c(C(OCCOC)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.264 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -5.74076	SlogP: 4.93502	Reactive groups: 0

Topological Properties
Globularity: 0.181062	Sterimol/B1: 2.23936	Sterimol/B2: 6.61475	Sterimol/B3: 7.5446
Sterimol/B4: 7.68234	Sterimol/L: 15.8769

Surface and Volume Properties
Accessible surface: 701.08	Positive charged surface: 471.938	Negative charged surface: 216.53	Volume: 404
Hydrophobic surface: 593.678	Hydrophilic surface: 107.402

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.