MMsINC Database Search


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MMsINC code: MMs01687353

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)\C=C(\C(OCN1C(=O)c2c(cccc2)C1=O)=O)/c1ccccc1

InChI:

InChI=1/C25H19NO5/c1-30-19-11-7-8-17(14-19)15-22(18-9-3-2-4-10-18)25(29)31-16-26-23(27)20-12-5-6-13-21(20)24(26)28/h2-15H,16H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.91 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -6.14999	SlogP: 4.0327	Reactive groups: 0

Topological Properties
Globularity: 0.0931916	Sterimol/B1: 2.49249	Sterimol/B2: 4.17712	Sterimol/B3: 4.83677
Sterimol/B4: 9.19551	Sterimol/L: 17.9076

Surface and Volume Properties
Accessible surface: 683.129	Positive charged surface: 423.268	Negative charged surface: 259.861	Volume: 385.625
Hydrophobic surface: 572.755	Hydrophilic surface: 110.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.