MMsINC Database Search


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MMsINC code: MMs01782913

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C24H23NO4/c1-5-17-14(2)18-11-10-16(12-22(18)29-24(17)27)28-13-21(26)23-15(3)25(4)20-9-7-6-8-19(20)23/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.166 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.2805	SlogP: 5.21012	Reactive groups: 0

Topological Properties
Globularity: 0.0115677	Sterimol/B1: 2.08981	Sterimol/B2: 3.87556	Sterimol/B3: 4.89863
Sterimol/B4: 5.69593	Sterimol/L: 19.9263

Surface and Volume Properties
Accessible surface: 653.654	Positive charged surface: 386.924	Negative charged surface: 261.333	Volume: 377.75
Hydrophobic surface: 536.102	Hydrophilic surface: 117.552

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.