MMsINC Database Search


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MMsINC code: MMs01555866

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)NCc1ccc(cc1)C)=O)cccc2

InChI:

InChI=1/C22H21NO4/c1-15-7-9-16(10-8-15)13-23-21(24)14-27-22(25)19-11-17-5-3-4-6-18(17)12-20(19)26-2/h3-12H,13-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6033 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.10926	SlogP: 3.89642	Reactive groups: 0

Topological Properties
Globularity: 0.0196253	Sterimol/B1: 3.61644	Sterimol/B2: 3.61948	Sterimol/B3: 5.52195
Sterimol/B4: 6.24917	Sterimol/L: 21.3801

Surface and Volume Properties
Accessible surface: 683.59	Positive charged surface: 428.657	Negative charged surface: 243.862	Volume: 355.75
Hydrophobic surface: 588.541	Hydrophilic surface: 95.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.