MMsINC Database Search


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MMsINC code: MMs01354030

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1c2c(ccc(OC(=O)c3cc4c(cc3)C(=O)N(CCCC)C4=O)c2)C(=CC1=O)C

InChI:

InChI=1/C23H19NO6/c1-3-4-9-24-21(26)17-7-5-14(11-18(17)22(24)27)23(28)29-15-6-8-16-13(2)10-20(25)30-19(16)12-15/h5-8,10-12H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4474 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -6.80951	SlogP: 3.6242	Reactive groups: 0

Topological Properties
Globularity: 0.026926	Sterimol/B1: 3.25553	Sterimol/B2: 3.62334	Sterimol/B3: 4.0936
Sterimol/B4: 5.91443	Sterimol/L: 22.4039

Surface and Volume Properties
Accessible surface: 681.625	Positive charged surface: 395.346	Negative charged surface: 286.279	Volume: 370.5
Hydrophobic surface: 485.31	Hydrophilic surface: 196.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.