MMsINC Database Search


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MMsINC code: MMs00870878

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(ccc3OCN(Cc23)Cc2ccccc2OC)C(=CC1=O)CCC

InChI:

InChI=1/C22H23NO4/c1-3-6-15-11-21(24)27-22-17(15)9-10-20-18(22)13-23(14-26-20)12-16-7-4-5-8-19(16)25-2/h4-5,7-11H,3,6,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5768 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.72629	SlogP: 4.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0727299	Sterimol/B1: 3.0336	Sterimol/B2: 3.36538	Sterimol/B3: 4.63514
Sterimol/B4: 6.11459	Sterimol/L: 18.4805

Surface and Volume Properties
Accessible surface: 637.599	Positive charged surface: 437.4	Negative charged surface: 200.199	Volume: 356.25
Hydrophobic surface: 522.514	Hydrophilic surface: 115.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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.