MMsINC Database Search


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MMsINC code: MMs00721258

Type: Neutral
Formula: C₂₅H₂₀O₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)c1ccc(OC)cc1)c2CC=C

InChI:

InChI=1/C25H20O5/c1-3-6-21-23(29-15-22(26)16-9-11-17(28-2)12-10-16)14-13-19-18-7-4-5-8-20(18)25(27)30-24(19)21/h3-5,7-14H,1,6,15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.882 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -8.04973	SlogP: 4.88497	Reactive groups: 0

Topological Properties
Globularity: 0.0136104	Sterimol/B1: 2.9171	Sterimol/B2: 3.1532	Sterimol/B3: 3.79433
Sterimol/B4: 8.67143	Sterimol/L: 20.0189

Surface and Volume Properties
Accessible surface: 682.307	Positive charged surface: 401.076	Negative charged surface: 270.056	Volume: 381.375
Hydrophobic surface: 550.343	Hydrophilic surface: 131.964

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.