MMsINC Database Search


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MMsINC code: MMs00743162

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4cc(OCCC)ccc4)cc3)C1=O)cccc2

InChI:

InChI=1/C25H21NO4/c1-2-14-29-21-8-5-7-19(15-21)24(27)26-20-12-10-17(11-13-20)22-16-18-6-3-4-9-23(18)30-25(22)28/h3-13,15-16H,2,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.172 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.09784	SlogP: 5.1873	Reactive groups: 0

Topological Properties
Globularity: 0.0230845	Sterimol/B1: 2.73873	Sterimol/B2: 4.03861	Sterimol/B3: 4.26428
Sterimol/B4: 5.97398	Sterimol/L: 24.3128

Surface and Volume Properties
Accessible surface: 713.053	Positive charged surface: 412.963	Negative charged surface: 300.09	Volume: 385.125
Hydrophobic surface: 589.811	Hydrophilic surface: 123.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.