MMsINC Database Search


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MMsINC code: MMs01782623

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2ccccc2C(OC)=O)C1=O

InChI:

InChI=1/C24H21NO6/c1-13-12-30-20-11-21-18(10-17(13)20)14(2)15(24(28)31-21)8-9-22(26)25-19-7-5-4-6-16(19)23(27)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.352 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.85879	SlogP: 4.63922	Reactive groups: 0

Topological Properties
Globularity: 0.05528	Sterimol/B1: 2.48922	Sterimol/B2: 4.10481	Sterimol/B3: 5.62617
Sterimol/B4: 6.92835	Sterimol/L: 20.18

Surface and Volume Properties
Accessible surface: 694.756	Positive charged surface: 417.332	Negative charged surface: 271.9	Volume: 386.375
Hydrophobic surface: 567.488	Hydrophilic surface: 127.268

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

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Ions/Tautomers related molecules: no related molecules available.