MMsINC Database Search


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MMsINC code: MMs02716622

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0033 kcal/mol

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

Topological Properties
Globularity: 0.0876198	Sterimol/B1: 2.34049	Sterimol/B2: 3.92737	Sterimol/B3: 4.47884
Sterimol/B4: 7.72522	Sterimol/L: 17.565

Surface and Volume Properties
Accessible surface: 615.475	Positive charged surface: 402.813	Negative charged surface: 212.662	Volume: 345.125
Hydrophobic surface: 518.642	Hydrophilic surface: 96.833

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.