MMsINC Database Search


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MMsINC code: MMs01536483

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(CC)c1ccc(cc1)CN(C(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.571 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.04311	SlogP: 4.5397	Reactive groups: 0

Topological Properties
Globularity: 0.041696	Sterimol/B1: 2.07683	Sterimol/B2: 2.40276	Sterimol/B3: 5.53904
Sterimol/B4: 9.49731	Sterimol/L: 23.0249

Surface and Volume Properties
Accessible surface: 746.564	Positive charged surface: 460.148	Negative charged surface: 275.688	Volume: 410.25
Hydrophobic surface: 591.017	Hydrophilic surface: 155.547

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.