MMsINC Database Search


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MMsINC code: MMs01492930

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1c(cccc1C)CC)=O

InChI:

InChI=1/C18H19NO5/c1-3-12-6-4-5-11(2)17(12)19-16(22)10-24-18(23)14-8-7-13(20)9-15(14)21/h4-9,20-21H,3,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.409 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.8753	SlogP: 2.76409	Reactive groups: 0

Topological Properties
Globularity: 0.102194	Sterimol/B1: 2.50145	Sterimol/B2: 3.82981	Sterimol/B3: 4.62657
Sterimol/B4: 7.88591	Sterimol/L: 17.0754

Surface and Volume Properties
Accessible surface: 586.607	Positive charged surface: 362.331	Negative charged surface: 224.276	Volume: 311.875
Hydrophobic surface: 410.467	Hydrophilic surface: 176.14

Pharmacophoric Properties
Hydrogen bond donors: 3	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.