MMsINC Database Search


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MMsINC code: MMs02239698

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

O1c2c(cccc2C(C(OCCN(CC)CC)=O)C)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C24H27NO4/c1-4-25(5-2)14-15-28-24(27)17(3)19-12-9-13-20-21(26)16-22(29-23(19)20)18-10-7-6-8-11-18/h6-13,16-17H,4-5,14-15H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.257 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -5.74577	SlogP: 4.2913	Reactive groups: 1

Topological Properties
Globularity: 0.0603579	Sterimol/B1: 3.36314	Sterimol/B2: 4.88471	Sterimol/B3: 6.20938
Sterimol/B4: 7.50701	Sterimol/L: 16.959

Surface and Volume Properties
Accessible surface: 700.784	Positive charged surface: 446.453	Negative charged surface: 254.331	Volume: 397.25
Hydrophobic surface: 570.728	Hydrophilic surface: 130.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02239699
NCID-ZINC01582682