MMsINC Database Search


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MMsINC code: MMs01785067

Type: Neutral
Formula: C₂₄H₁₈O₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(C(=O)c1ccccc1)C)c2

InChI:

InChI=1/C24H18O5/c1-15(24(27)17-10-6-3-7-11-17)28-18-12-19(25)23-20(26)14-21(29-22(23)13-18)16-8-4-2-5-9-16/h2-15,25H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.476 kcal/mol

Physical Properties
Molecular Weight: 386.403 g/mol	logS: -6.66338	SlogP: 4.6586	Reactive groups: 1

Topological Properties
Globularity: 0.0249088	Sterimol/B1: 2.23047	Sterimol/B2: 5.01868	Sterimol/B3: 5.10725
Sterimol/B4: 5.16632	Sterimol/L: 20.6632

Surface and Volume Properties
Accessible surface: 650.173	Positive charged surface: 349.658	Negative charged surface: 300.515	Volume: 360.5
Hydrophobic surface: 512.468	Hydrophilic surface: 137.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.