MMsINC Database Search


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MMsINC code: MMs01261577

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1ccc(cc1)CCCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2366 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -7.29855	SlogP: 4.68347	Reactive groups: 0

Topological Properties
Globularity: 0.0188057	Sterimol/B1: 2.41272	Sterimol/B2: 4.68523	Sterimol/B3: 4.79046
Sterimol/B4: 5.85851	Sterimol/L: 22.2531

Surface and Volume Properties
Accessible surface: 698.988	Positive charged surface: 438.936	Negative charged surface: 250.277	Volume: 372.125
Hydrophobic surface: 555.413	Hydrophilic surface: 143.575

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.