MMsINC Database Search


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MMsINC code: MMs01504192

Type: Neutral
Formula: C₂₃H₁₅NO₆

SMILES:

O1c2cc(OC(=O)c3cc(ccc3)CN3C(=O)c4c(cccc4)C3=O)ccc2OC1

InChI:

InChI=1/C23H15NO6/c25-21-17-6-1-2-7-18(17)22(26)24(21)12-14-4-3-5-15(10-14)23(27)30-16-8-9-19-20(11-16)29-13-28-19/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6547 kcal/mol

Physical Properties
Molecular Weight: 401.374 g/mol	logS: -5.77179	SlogP: 3.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0453604	Sterimol/B1: 2.51376	Sterimol/B2: 3.14404	Sterimol/B3: 4.38797
Sterimol/B4: 8.23436	Sterimol/L: 19.7942

Surface and Volume Properties
Accessible surface: 662.7	Positive charged surface: 373.843	Negative charged surface: 288.857	Volume: 355.125
Hydrophobic surface: 499.497	Hydrophilic surface: 163.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.