MMsINC Database Search


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MMsINC code: MMs02525823

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1C(CC(=O)CC1(C)C)C1(O)c2c(N(Cc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C22H23NO4/c1-21(2)13-16(24)12-19(27-21)22(26)17-10-6-7-11-18(17)23(20(22)25)14-15-8-4-3-5-9-15/h3-11,19,26H,12-14H2,1-2H3/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5648 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.20983	SlogP: 3.5256	Reactive groups: 0

Topological Properties
Globularity: 0.152173	Sterimol/B1: 4.22948	Sterimol/B2: 4.50393	Sterimol/B3: 5.32427
Sterimol/B4: 5.35061	Sterimol/L: 15.3439

Surface and Volume Properties
Accessible surface: 595.34	Positive charged surface: 352.426	Negative charged surface: 242.914	Volume: 352.875
Hydrophobic surface: 458.342	Hydrophilic surface: 136.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.