MMsINC Database Search


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MMsINC code: MMs00353226

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1c2cc(O)c(cc2C=C(C(=O)Nc2ccc(OC)cc2)C1=O)CCCCCC

InChI:

InChI=1/C23H25NO5/c1-3-4-5-6-7-15-12-16-13-19(23(27)29-21(16)14-20(15)25)22(26)24-17-8-10-18(28-2)11-9-17/h8-14,25H,3-7H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9663 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -7.20202	SlogP: 4.46467	Reactive groups: 0

Topological Properties
Globularity: 0.0332969	Sterimol/B1: 2.30744	Sterimol/B2: 2.35729	Sterimol/B3: 4.99147
Sterimol/B4: 8.06402	Sterimol/L: 23.6988

Surface and Volume Properties
Accessible surface: 708.244	Positive charged surface: 471.092	Negative charged surface: 237.152	Volume: 381.375
Hydrophobic surface: 549.166	Hydrophilic surface: 159.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.