MMsINC Database Search


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MMsINC code: MMs01359389

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1c(cc(cc1C)C)C)=O)cccc2

InChI:

InChI=1/C22H21NO4/c1-13-8-14(2)21(15(3)9-13)23-20(25)12-27-22(26)18-10-16-6-4-5-7-17(16)11-19(18)24/h4-11,24H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.838 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.07383	SlogP: 4.26616	Reactive groups: 0

Topological Properties
Globularity: 0.0457866	Sterimol/B1: 3.36466	Sterimol/B2: 3.63865	Sterimol/B3: 4.76741
Sterimol/B4: 7.04154	Sterimol/L: 18.987

Surface and Volume Properties
Accessible surface: 646.032	Positive charged surface: 385.137	Negative charged surface: 251.024	Volume: 353
Hydrophobic surface: 540.524	Hydrophilic surface: 105.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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.