MMsINC Database Search


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MMsINC code: MMs00645987

Type: Neutral
Formula: C₂₄H₁₇NO₆

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C24H17NO6/c26-21(14-25-22(27)19-8-4-5-9-20(19)23(25)28)31-18-12-10-17(11-13-18)24(29)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0886 kcal/mol

Physical Properties
Molecular Weight: 415.401 g/mol	logS: -6.22486	SlogP: 3.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0552365	Sterimol/B1: 3.23885	Sterimol/B2: 3.35508	Sterimol/B3: 4.9768
Sterimol/B4: 6.17202	Sterimol/L: 21.0086

Surface and Volume Properties
Accessible surface: 709.879	Positive charged surface: 381.15	Negative charged surface: 328.729	Volume: 376.75
Hydrophobic surface: 552.953	Hydrophilic surface: 156.926

Pharmacophoric Properties
Hydrogen bond donors: 0	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.