MMsINC Database Search


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MMsINC code: MMs00965063

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCc3ccc(cc3)C)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C24H23NO3/c1-15-8-10-17(11-9-15)14-28-24(27)23-16(2)22-20(25-23)12-19(13-21(22)26)18-6-4-3-5-7-18/h3-11,19,25H,12-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8981 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -4.99259	SlogP: 5.16761	Reactive groups: 0

Topological Properties
Globularity: 0.0486208	Sterimol/B1: 2.2626	Sterimol/B2: 3.69224	Sterimol/B3: 3.78512
Sterimol/B4: 9.21078	Sterimol/L: 19.096

Surface and Volume Properties
Accessible surface: 679.055	Positive charged surface: 407.708	Negative charged surface: 271.347	Volume: 370.375
Hydrophobic surface: 573.489	Hydrophilic surface: 105.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.