MMsINC Database Search


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MMsINC code: MMs01044871

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1c2c(cccc2)C(O)=C(NC(=O)Cc2cc(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C19H17NO6/c1-24-14-8-7-11(9-15(14)25-2)10-16(21)20-17-18(22)12-5-3-4-6-13(12)26-19(17)23/h3-9,22H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.894 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.61333	SlogP: 2.20827	Reactive groups: 0

Topological Properties
Globularity: 0.083087	Sterimol/B1: 2.22451	Sterimol/B2: 2.40731	Sterimol/B3: 5.42413
Sterimol/B4: 7.21577	Sterimol/L: 17.8178

Surface and Volume Properties
Accessible surface: 609.341	Positive charged surface: 415.233	Negative charged surface: 194.108	Volume: 318.75
Hydrophobic surface: 470.459	Hydrophilic surface: 138.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.