MMsINC Database Search


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MMsINC code: MMs01548921

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C23H19NO5/c1-13-9-18-17(11-20(25)28-19(18)10-14(13)2)12-27-23(26)21-15(3)29-24-22(21)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.796 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -7.25942	SlogP: 4.42626	Reactive groups: 0

Topological Properties
Globularity: 0.117435	Sterimol/B1: 2.2123	Sterimol/B2: 5.76967	Sterimol/B3: 6.72894
Sterimol/B4: 8.2693	Sterimol/L: 16.8406

Surface and Volume Properties
Accessible surface: 658.909	Positive charged surface: 335.714	Negative charged surface: 323.195	Volume: 364.125
Hydrophobic surface: 535.33	Hydrophilic surface: 123.579

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.