MMsINC Database Search


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MMsINC code: MMs00215723

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(C=C(C(=O)N(Cc3ccc(OC)cc3)c3ccc(OC)cc3)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.198 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.53969	SlogP: 4.506	Reactive groups: 0

Topological Properties
Globularity: 0.0913342	Sterimol/B1: 2.48749	Sterimol/B2: 3.48191	Sterimol/B3: 4.25047
Sterimol/B4: 10.3537	Sterimol/L: 18.5088

Surface and Volume Properties
Accessible surface: 671.049	Positive charged surface: 408.33	Negative charged surface: 262.718	Volume: 389.625
Hydrophobic surface: 571.136	Hydrophilic surface: 99.913

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.