MMsINC Database Search


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MMsINC code: MMs01782597

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2ccc(cc2C)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.783 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -7.11145	SlogP: 5.46946	Reactive groups: 0

Topological Properties
Globularity: 0.0437945	Sterimol/B1: 2.97318	Sterimol/B2: 4.07566	Sterimol/B3: 5.32991
Sterimol/B4: 5.69913	Sterimol/L: 21.2623

Surface and Volume Properties
Accessible surface: 683.913	Positive charged surface: 392.327	Negative charged surface: 285.775	Volume: 377.75
Hydrophobic surface: 585.32	Hydrophilic surface: 98.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.