MMsINC Database Search


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MMsINC code: MMs01642312

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1ccccc1C(=O)C)=O)cccc2

InChI:

InChI=1/C21H17NO5/c1-13(23)16-8-4-5-9-18(16)22-20(25)12-27-21(26)17-10-14-6-2-3-7-15(14)11-19(17)24/h2-11,24H,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.209 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.59124	SlogP: 3.5435	Reactive groups: 0

Topological Properties
Globularity: 0.0251672	Sterimol/B1: 2.32525	Sterimol/B2: 3.7129	Sterimol/B3: 4.50827
Sterimol/B4: 6.44361	Sterimol/L: 18.823

Surface and Volume Properties
Accessible surface: 624.962	Positive charged surface: 355.984	Negative charged surface: 258.164	Volume: 336.75
Hydrophobic surface: 485.174	Hydrophilic surface: 139.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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.