MMsINC Database Search


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MMsINC code: MMs00946675

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NCc2ccc(cc2)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5605 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -7.48702	SlogP: 5.02346	Reactive groups: 0

Topological Properties
Globularity: 0.0240799	Sterimol/B1: 3.14071	Sterimol/B2: 3.47033	Sterimol/B3: 4.39223
Sterimol/B4: 5.75394	Sterimol/L: 20.7586

Surface and Volume Properties
Accessible surface: 674.49	Positive charged surface: 400.857	Negative charged surface: 268.622	Volume: 375.875
Hydrophobic surface: 579.409	Hydrophilic surface: 95.081

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.