MMsINC Database Search


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MMsINC code: MMs02091459

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.291 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.30835	SlogP: 2.84337	Reactive groups: 0

Topological Properties
Globularity: 0.0506576	Sterimol/B1: 2.6856	Sterimol/B2: 4.45038	Sterimol/B3: 4.72255
Sterimol/B4: 5.64328	Sterimol/L: 18.2568

Surface and Volume Properties
Accessible surface: 558.291	Positive charged surface: 425.512	Negative charged surface: 132.78	Volume: 288.5
Hydrophobic surface: 480.426	Hydrophilic surface: 77.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.