MMsINC Database Search


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MMsINC code: MMs00137208

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(=O)Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C19H17NO5/c1-19(11-12-7-3-4-8-13(12)17(22)25-19)18(23)20-15-10-6-5-9-14(15)16(21)24-2/h3-10H,11H2,1-2H3,(H,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.051 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.65585	SlogP: 2.58347	Reactive groups: 0

Topological Properties
Globularity: 0.0427081	Sterimol/B1: 2.37209	Sterimol/B2: 4.54217	Sterimol/B3: 4.64478
Sterimol/B4: 6.30818	Sterimol/L: 15.7997

Surface and Volume Properties
Accessible surface: 569.484	Positive charged surface: 343.52	Negative charged surface: 225.964	Volume: 311.875
Hydrophobic surface: 456.071	Hydrophilic surface: 113.413

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.