MMsINC Database Search


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MMsINC code: MMs01555933

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1ccc(cc1)CC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.798 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.68044	SlogP: 4.20627	Reactive groups: 0

Topological Properties
Globularity: 0.0140678	Sterimol/B1: 2.40507	Sterimol/B2: 3.9278	Sterimol/B3: 5.33023
Sterimol/B4: 6.59435	Sterimol/L: 20.0102

Surface and Volume Properties
Accessible surface: 664.033	Positive charged surface: 428.787	Negative charged surface: 226.41	Volume: 354.25
Hydrophobic surface: 554.583	Hydrophilic surface: 109.45

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.