MMsINC Database Search


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MMsINC code: MMs01788702

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(OCCC)=O)C(C)=C(C)C1=O

InChI:

InChI=1/C23H23NO5/c1-4-11-27-23(26)16-5-7-17(8-6-16)24-12-19-20(28-13-24)10-9-18-14(2)15(3)22(25)29-21(18)19/h5-10H,4,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.666 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.62909	SlogP: 4.5887	Reactive groups: 0

Topological Properties
Globularity: 0.0119771	Sterimol/B1: 2.66264	Sterimol/B2: 3.12371	Sterimol/B3: 3.60697
Sterimol/B4: 7.38264	Sterimol/L: 20.2306

Surface and Volume Properties
Accessible surface: 662.927	Positive charged surface: 421.858	Negative charged surface: 241.069	Volume: 371.625
Hydrophobic surface: 521.962	Hydrophilic surface: 140.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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.