MMsINC Database Search


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MMsINC code: MMs01180915

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1CC(CC1)C(=O)N(Cc1cc2CCOc2cc1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C22H23NO5/c24-22(18-5-7-25-13-18)23(11-15-1-3-19-17(9-15)6-8-26-19)12-16-2-4-20-21(10-16)28-14-27-20/h1-4,9-10,18H,5-8,11-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3042 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -3.632	SlogP: 3.44827	Reactive groups: 0

Topological Properties
Globularity: 0.0985201	Sterimol/B1: 2.89561	Sterimol/B2: 4.53984	Sterimol/B3: 6.51986
Sterimol/B4: 6.7567	Sterimol/L: 15.6397

Surface and Volume Properties
Accessible surface: 620.683	Positive charged surface: 442.753	Negative charged surface: 177.931	Volume: 360.75
Hydrophobic surface: 505.447	Hydrophilic surface: 115.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.