MMsINC Database Search


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MMsINC code: MMs01720069

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1nc(oc1C)-c1ccccc1

InChI:

InChI=1/C22H17NO5/c1-13-8-9-17-16(11-19(24)28-18(17)10-13)12-26-22(25)20-14(2)27-21(23-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5698 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -7.39708	SlogP: 4.11784	Reactive groups: 0

Topological Properties
Globularity: 0.0042017	Sterimol/B1: 2.51207	Sterimol/B2: 2.51448	Sterimol/B3: 5.17616
Sterimol/B4: 6.28428	Sterimol/L: 20.0174

Surface and Volume Properties
Accessible surface: 655.994	Positive charged surface: 361.608	Negative charged surface: 294.386	Volume: 349.75
Hydrophobic surface: 531.287	Hydrophilic surface: 124.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.