MMsINC Database Search


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MMsINC code: MMs01481404

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

O(C)c1ccc(cc1COC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O)C(=O)C

InChI:

InChI=1/C22H19NO6/c1-4-9-23-20(25)17-7-5-15(11-18(17)21(23)26)22(27)29-12-16-10-14(13(2)24)6-8-19(16)28-3/h4-8,10-11H,1,9,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.546 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -4.94324	SlogP: 3.3032	Reactive groups: 0

Topological Properties
Globularity: 0.0141115	Sterimol/B1: 2.52058	Sterimol/B2: 2.64096	Sterimol/B3: 3.60421
Sterimol/B4: 9.50472	Sterimol/L: 19.2928

Surface and Volume Properties
Accessible surface: 675.181	Positive charged surface: 400.318	Negative charged surface: 274.863	Volume: 366.75
Hydrophobic surface: 459.101	Hydrophilic surface: 216.08

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.