MMsINC Database Search


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MMsINC code: MMs01781324

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O1c2c(CN(C1)c1ccc(cc1)C(OCCCC)=O)c1c(cc2)cccc1

InChI:

InChI=1/C23H23NO3/c1-2-3-14-26-23(25)18-8-11-19(12-9-18)24-15-21-20-7-5-4-6-17(20)10-13-22(21)27-16-24/h4-13H,2-3,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.706 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -6.28872	SlogP: 5.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0125181	Sterimol/B1: 2.65246	Sterimol/B2: 3.14888	Sterimol/B3: 3.52954
Sterimol/B4: 7.33368	Sterimol/L: 20.5169

Surface and Volume Properties
Accessible surface: 647.862	Positive charged surface: 403.095	Negative charged surface: 234.576	Volume: 360.375
Hydrophobic surface: 559.49	Hydrophilic surface: 88.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.