MMsINC Database Search


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MMsINC code: MMs01790075

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(cc(O)c(c2)-c2ccccc2)C(=CC1=O)CNc1ccccc1C(OCC)=O

InChI:

InChI=1/C25H21NO5/c1-2-30-25(29)18-10-6-7-11-21(18)26-15-17-12-24(28)31-23-14-19(22(27)13-20(17)23)16-8-4-3-5-9-16/h3-14,26-27H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.503 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -7.14476	SlogP: 4.6504	Reactive groups: 0

Topological Properties
Globularity: 0.15897	Sterimol/B1: 2.28928	Sterimol/B2: 5.14715	Sterimol/B3: 5.2151
Sterimol/B4: 9.60112	Sterimol/L: 17.2418

Surface and Volume Properties
Accessible surface: 714.959	Positive charged surface: 427.546	Negative charged surface: 282.787	Volume: 393.75
Hydrophobic surface: 550.321	Hydrophilic surface: 164.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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.