MMsINC Database Search


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MMsINC code: MMs00455426

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C24H21NO6/c1-13(2)21(25-22(27)17-6-4-5-7-18(17)23(25)28)24(29)30-12-15-11-20(26)31-19-10-14(3)8-9-16(15)19/h4-11,13,21H,12H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.625 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.73762	SlogP: 3.16142	Reactive groups: 0

Topological Properties
Globularity: 0.0396514	Sterimol/B1: 2.94233	Sterimol/B2: 3.24954	Sterimol/B3: 4.19616
Sterimol/B4: 7.55882	Sterimol/L: 19.8591

Surface and Volume Properties
Accessible surface: 662.23	Positive charged surface: 368.912	Negative charged surface: 293.318	Volume: 382.875
Hydrophobic surface: 491.89	Hydrophilic surface: 170.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.