MMsINC Database Search


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MMsINC code: MMs02636020

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(OC)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7033 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.68997	SlogP: 3.5144	Reactive groups: 0

Topological Properties
Globularity: 0.0457691	Sterimol/B1: 2.44279	Sterimol/B2: 3.88608	Sterimol/B3: 4.50754
Sterimol/B4: 5.94189	Sterimol/L: 16.8658

Surface and Volume Properties
Accessible surface: 566.712	Positive charged surface: 421.26	Negative charged surface: 145.452	Volume: 299
Hydrophobic surface: 501.387	Hydrophilic surface: 65.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.