MMsINC Database Search


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MMsINC code: MMs01877629

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.128 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.7527	SlogP: 3.3141	Reactive groups: 1

Topological Properties
Globularity: 0.00689906	Sterimol/B1: 2.39575	Sterimol/B2: 2.44427	Sterimol/B3: 3.24651
Sterimol/B4: 7.60539	Sterimol/L: 16.8272

Surface and Volume Properties
Accessible surface: 585.468	Positive charged surface: 415.095	Negative charged surface: 170.373	Volume: 301.625
Hydrophobic surface: 488.868	Hydrophilic surface: 96.6

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.