MMsINC Database Search


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MMsINC code: MMs00946557

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NCCc2ccccc2OC)C1=O

InChI:

InChI=1/C22H23NO5/c1-14-17-9-8-16(26-2)12-20(17)28-22(25)18(14)13-21(24)23-11-10-15-6-4-5-7-19(15)27-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.207 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.09561	SlogP: 3.14527	Reactive groups: 0

Topological Properties
Globularity: 0.0666506	Sterimol/B1: 2.54471	Sterimol/B2: 3.06082	Sterimol/B3: 5.3357
Sterimol/B4: 7.01806	Sterimol/L: 20.3141

Surface and Volume Properties
Accessible surface: 673.517	Positive charged surface: 457.785	Negative charged surface: 215.732	Volume: 365.75
Hydrophobic surface: 567.093	Hydrophilic surface: 106.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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.