MMsINC Database Search


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MMsINC code: MMs01553878

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OC(C(=O)N1C(CCCC1C)C)C)=O

InChI:

InChI=1/C25H29NO5/c1-16-6-5-7-17(2)26(16)24(28)18(3)30-25(29)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31-19(4)27/h8-18H,5-7H2,1-4H3/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.319 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -6.34887	SlogP: 4.6137	Reactive groups: 0

Topological Properties
Globularity: 0.029189	Sterimol/B1: 2.40551	Sterimol/B2: 3.63635	Sterimol/B3: 4.11257
Sterimol/B4: 7.34373	Sterimol/L: 22.6853

Surface and Volume Properties
Accessible surface: 725.153	Positive charged surface: 428.285	Negative charged surface: 285.855	Volume: 415.25
Hydrophobic surface: 586.944	Hydrophilic surface: 138.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.