MMsINC Database Search


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MMsINC code: MMs01083138

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

Oc1cc2c(cc1C(=O)NCCOC(=O)c1cc(O)c3c(c1)cccc3)cccc2

InChI:

InChI=1/C24H19NO5/c26-21-14-18(11-17-7-3-4-8-19(17)21)24(29)30-10-9-25-23(28)20-12-15-5-1-2-6-16(15)13-22(20)27/h1-8,11-14,26-27H,9-10H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.948 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -6.73894	SlogP: 3.991	Reactive groups: 0

Topological Properties
Globularity: 0.0664238	Sterimol/B1: 2.097	Sterimol/B2: 2.48846	Sterimol/B3: 5.68288
Sterimol/B4: 9.31164	Sterimol/L: 18.2119

Surface and Volume Properties
Accessible surface: 691.555	Positive charged surface: 391.559	Negative charged surface: 277.516	Volume: 373.75
Hydrophobic surface: 535.324	Hydrophilic surface: 156.231

Pharmacophoric Properties
Hydrogen bond donors: 3	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.