MMsINC Database Search


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MMsINC code: MMs01337361

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1c(cccc1C)C(C)C)=O)cccc2

InChI:

InChI=1/C23H23NO4/c1-14(2)18-10-6-7-15(3)22(18)24-21(26)13-28-23(27)19-11-16-8-4-5-9-17(16)12-20(19)25/h4-12,14,25H,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.31 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -6.63035	SlogP: 4.77272	Reactive groups: 0

Topological Properties
Globularity: 0.108519	Sterimol/B1: 2.29093	Sterimol/B2: 3.27418	Sterimol/B3: 6.38486
Sterimol/B4: 7.565	Sterimol/L: 17.8775

Surface and Volume Properties
Accessible surface: 664.825	Positive charged surface: 395.427	Negative charged surface: 259.466	Volume: 369.875
Hydrophobic surface: 519.688	Hydrophilic surface: 145.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.