MMsINC Database Search


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MMsINC code: MMs01552164

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O=C1c2c(cccc2NC(=O)COC(=O)c2ccc(cc2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C25H19NO5/c1-2-15-10-12-16(13-11-15)25(30)31-14-21(27)26-20-9-5-8-19-22(20)24(29)18-7-4-3-6-17(18)23(19)28/h3-13H,2,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.843 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -7.2523	SlogP: 3.81987	Reactive groups: 0

Topological Properties
Globularity: 0.0227525	Sterimol/B1: 2.10474	Sterimol/B2: 5.07677	Sterimol/B3: 5.35221
Sterimol/B4: 5.70784	Sterimol/L: 22.0836

Surface and Volume Properties
Accessible surface: 688.294	Positive charged surface: 394.514	Negative charged surface: 293.78	Volume: 385.625
Hydrophobic surface: 527.252	Hydrophilic surface: 161.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.