MMsINC Database Search


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MMsINC code: MMs01246881

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C18H18O4/c1-20-16-10-8-14(12-17(16)21-2)9-11-18(19)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3975 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.14109	SlogP: 3.7268	Reactive groups: 0

Topological Properties
Globularity: 0.030653	Sterimol/B1: 1.969	Sterimol/B2: 3.61712	Sterimol/B3: 3.6218
Sterimol/B4: 7.575	Sterimol/L: 17.7911

Surface and Volume Properties
Accessible surface: 596.797	Positive charged surface: 387.328	Negative charged surface: 209.469	Volume: 294.25
Hydrophobic surface: 532.665	Hydrophilic surface: 64.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.