MMsINC Database Search


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MMsINC code: MMs01584788

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)cccc2

InChI:

InChI=1/C21H17NO5/c1-13(23)14-7-4-8-17(9-14)22-20(25)12-27-21(26)18-10-15-5-2-3-6-16(15)11-19(18)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)=110.19 kcal/mol

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

Topological Properties
Globularity: 0.0177885	Sterimol/B1: 2.41815	Sterimol/B2: 2.68641	Sterimol/B3: 3.68993
Sterimol/B4: 7.84526	Sterimol/L: 17.8803

Surface and Volume Properties
Accessible surface: 636.693	Positive charged surface: 359.129	Negative charged surface: 267.281	Volume: 335.875
Hydrophobic surface: 475.773	Hydrophilic surface: 160.92

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.