MMsINC Database Search


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MMsINC code: MMs01553902

Type: Neutral
Formula: C₂₄H₂₇NO₅

SMILES:

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

InChI:

InChI=1/C24H27NO5/c1-16-5-4-6-17(2)25(16)23(27)15-29-24(28)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30-18(3)26/h7-14,16-17H,4-6,15H2,1-3H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.182 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -6.02166	SlogP: 4.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0130659	Sterimol/B1: 2.37677	Sterimol/B2: 2.63204	Sterimol/B3: 3.93747
Sterimol/B4: 7.55436	Sterimol/L: 23.2846

Surface and Volume Properties
Accessible surface: 707.475	Positive charged surface: 431.108	Negative charged surface: 265.934	Volume: 396.25
Hydrophobic surface: 577.569	Hydrophilic surface: 129.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.