MMsINC Database Search


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MMsINC code: MMs00660512

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

o1cccc1C(Oc1cc2c(n(c(C)c2C(=O)C)-c2ccc(OC)cc2)cc1)=O

InChI:

InChI=1/C23H19NO5/c1-14-22(15(2)25)19-13-18(29-23(26)21-5-4-12-28-21)10-11-20(19)24(14)16-6-8-17(27-3)9-7-16/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.633 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.93432	SlogP: 4.96232	Reactive groups: 0

Topological Properties
Globularity: 0.0477682	Sterimol/B1: 2.88743	Sterimol/B2: 3.98145	Sterimol/B3: 4.15284
Sterimol/B4: 8.11751	Sterimol/L: 19.5568

Surface and Volume Properties
Accessible surface: 670.397	Positive charged surface: 374.649	Negative charged surface: 291.056	Volume: 367.875
Hydrophobic surface: 571.62	Hydrophilic surface: 98.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.