MMsINC Database Search


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MMsINC code: MMs01797141

Type: Neutral
Formula: C₂₄H₂₉NO₆

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CCC(=O)NCCCCCC(O)=O)C1=O

InChI:

InChI=1/C24H29NO6/c1-13-16(4)30-22-15(3)23-19(12-18(13)22)14(2)17(24(29)31-23)9-10-20(26)25-11-7-5-6-8-21(27)28/h12H,5-11H2,1-4H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3216 kcal/mol

Physical Properties
Molecular Weight: 427.497 g/mol	logS: -5.61013	SlogP: 4.59196	Reactive groups: 0

Topological Properties
Globularity: 0.0348383	Sterimol/B1: 2.10126	Sterimol/B2: 3.95149	Sterimol/B3: 4.33026
Sterimol/B4: 8.06614	Sterimol/L: 25.1259

Surface and Volume Properties
Accessible surface: 767.719	Positive charged surface: 504.723	Negative charged surface: 257.19	Volume: 413
Hydrophobic surface: 566.761	Hydrophilic surface: 200.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01797142
IBS-ZINC02157882