MMsINC Database Search


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MMsINC code: MMs01395631

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1CCC(OC(=O)CNC(=O)c2ccc(cc2)-c2ccccc2)C1=O

InChI:

InChI=1/C19H17NO5/c21-17(25-16-10-11-24-19(16)23)12-20-18(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6295 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.12434	SlogP: 1.9421	Reactive groups: 1

Topological Properties
Globularity: 0.0123672	Sterimol/B1: 3.27777	Sterimol/B2: 3.41988	Sterimol/B3: 3.86243
Sterimol/B4: 5.99073	Sterimol/L: 20.7836

Surface and Volume Properties
Accessible surface: 607.057	Positive charged surface: 333.603	Negative charged surface: 262.382	Volume: 313.25
Hydrophobic surface: 460.852	Hydrophilic surface: 146.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.