MMsINC Database Search


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MMsINC code: MMs01795337

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2)C(=CC1=O)CCC

InChI:

InChI=1/C24H23NO4/c1-4-7-16-12-23(27)29-22-13-17(10-11-18(16)22)28-14-21(26)24-15(2)25(3)20-9-6-5-8-19(20)24/h5-6,8-13H,4,7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.474 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.77877	SlogP: 5.21012	Reactive groups: 0

Topological Properties
Globularity: 0.014454	Sterimol/B1: 2.46543	Sterimol/B2: 3.00372	Sterimol/B3: 3.29707
Sterimol/B4: 8.52147	Sterimol/L: 17.8557

Surface and Volume Properties
Accessible surface: 670.418	Positive charged surface: 398.488	Negative charged surface: 266.35	Volume: 379.375
Hydrophobic surface: 536.925	Hydrophilic surface: 133.493

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.