MMsINC Database Search


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MMsINC code: MMs03218153

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O(CCO)c1ccc(Nc2c3c(C(=O)c4c(cccc4)C3=O)c(O)cc2)cc1

InChI:

InChI=1/C22H17NO5/c24-11-12-28-14-7-5-13(6-8-14)23-17-9-10-18(25)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,23-25H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.994 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -4.99121	SlogP: 3.2823	Reactive groups: 0

Topological Properties
Globularity: 0.141696	Sterimol/B1: 2.45769	Sterimol/B2: 4.08116	Sterimol/B3: 4.67368
Sterimol/B4: 9.77345	Sterimol/L: 15.2214

Surface and Volume Properties
Accessible surface: 609.111	Positive charged surface: 395.431	Negative charged surface: 213.68	Volume: 340.75
Hydrophobic surface: 444.291	Hydrophilic surface: 164.82

Pharmacophoric Properties
Hydrogen bond donors: 3	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.