MMsINC Database Search


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MMsINC code: MMs01044411

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2c(cccc2)C(O)=C(NC(=O)c2ccc(OCCC)cc2)C1=O

InChI:

InChI=1/C19H17NO5/c1-2-11-24-13-9-7-12(8-10-13)18(22)20-16-17(21)14-5-3-4-6-15(14)25-19(16)23/h3-10,21H,2,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.973 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.03046	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.0247616	Sterimol/B1: 2.41285	Sterimol/B2: 2.8117	Sterimol/B3: 3.61021
Sterimol/B4: 5.83788	Sterimol/L: 20.6089

Surface and Volume Properties
Accessible surface: 596.118	Positive charged surface: 352.259	Negative charged surface: 243.859	Volume: 313.375
Hydrophobic surface: 446.406	Hydrophilic surface: 149.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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.