MMsINC Database Search


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MMsINC code: MMs02716620

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CC(N(C(=O)CC(C)c2ccc(OC)cc2C)C1=O)c1ccccc1

InChI:

InChI=1/C21H23NO4/c1-14-11-17(25-3)9-10-18(14)15(2)12-20(23)22-19(13-26-21(22)24)16-7-5-4-6-8-16/h4-11,15,19H,12-13H2,1-3H3/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8911 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.7888	SlogP: 4.31282	Reactive groups: 0

Topological Properties
Globularity: 0.128959	Sterimol/B1: 2.30615	Sterimol/B2: 2.55541	Sterimol/B3: 6.56449
Sterimol/B4: 7.19688	Sterimol/L: 17.4352

Surface and Volume Properties
Accessible surface: 607.899	Positive charged surface: 400.678	Negative charged surface: 207.221	Volume: 345.25
Hydrophobic surface: 509.591	Hydrophilic surface: 98.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.