MMsINC Database Search


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MMsINC code: MMs00838219

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1c2c(N(CC1=O)CC(OCC(=O)c1ccccc1)=O)cccc2

InChI:

InChI=1/C18H15NO5/c20-15(13-6-2-1-3-7-13)12-23-17(21)10-19-11-18(22)24-16-9-5-4-8-14(16)19/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.881 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.72645	SlogP: 1.8381	Reactive groups: 1

Topological Properties
Globularity: 0.0175439	Sterimol/B1: 2.49466	Sterimol/B2: 3.41849	Sterimol/B3: 4.86293
Sterimol/B4: 5.18385	Sterimol/L: 18.6057

Surface and Volume Properties
Accessible surface: 565.714	Positive charged surface: 311.607	Negative charged surface: 254.107	Volume: 293
Hydrophobic surface: 415.39	Hydrophilic surface: 150.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.