MMsINC Database Search


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MMsINC code: MMs00160228

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2ccc(cc2)C(O)=O)\C(=O)C1(C)C

InChI:

InChI=1/C22H17NO6/c1-22(2)20(25)15(11-23-14-7-3-13(4-8-14)21(26)27)18-16(29-22)9-5-12-6-10-17(24)28-19(12)18/h3-11,23H,1-2H3,(H,26,27)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.095 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -5.77191	SlogP: 3.5101	Reactive groups: 1

Topological Properties
Globularity: 0.0296419	Sterimol/B1: 2.22279	Sterimol/B2: 2.5248	Sterimol/B3: 4.07269
Sterimol/B4: 10.6145	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 605.171	Positive charged surface: 328.636	Negative charged surface: 276.534	Volume: 346.5
Hydrophobic surface: 401.295	Hydrophilic surface: 203.876

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00160230
ASINEX-ZINC00780329