MMsINC Database Search


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MMsINC code: MMs02126541

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)N1NC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H16N2O5/c1-24-14-8-7-11(9-15(14)25-2)10-16(21)20-18(23)13-6-4-3-5-12(13)17(22)19-20/h3-9H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.493 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.14935	SlogP: 1.57367	Reactive groups: 0

Topological Properties
Globularity: 0.0810792	Sterimol/B1: 2.16675	Sterimol/B2: 3.77086	Sterimol/B3: 5.02533
Sterimol/B4: 7.27203	Sterimol/L: 18.2674

Surface and Volume Properties
Accessible surface: 580.475	Positive charged surface: 386.127	Negative charged surface: 194.347	Volume: 304
Hydrophobic surface: 442.372	Hydrophilic surface: 138.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.