MMsINC Database Search


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MMsINC code: MMs02585236

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CC(=O)NCc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0812 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -7.01304	SlogP: 5.02346	Reactive groups: 0

Topological Properties
Globularity: 0.0272642	Sterimol/B1: 1.969	Sterimol/B2: 3.1308	Sterimol/B3: 3.5012
Sterimol/B4: 8.06923	Sterimol/L: 21.1766

Surface and Volume Properties
Accessible surface: 683.874	Positive charged surface: 417.289	Negative charged surface: 260.779	Volume: 380
Hydrophobic surface: 590.029	Hydrophilic surface: 93.845

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.