MMsINC Database Search


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MMsINC code: MMs01716687

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H19NO7/c1-27-11-3-10-22-18(23)16-9-6-14(12-17(16)19(22)24)21(26)29-15-7-4-13(5-8-15)20(25)28-2/h4-9,12H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9998 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -4.77493	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0216443	Sterimol/B1: 2.10207	Sterimol/B2: 2.99193	Sterimol/B3: 3.9979
Sterimol/B4: 6.22668	Sterimol/L: 24.0758

Surface and Volume Properties
Accessible surface: 687.477	Positive charged surface: 462.164	Negative charged surface: 225.313	Volume: 359.875
Hydrophobic surface: 529.05	Hydrophilic surface: 158.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.