MMsINC Database Search


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MMsINC code: MMs02091863

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C18H18O4/c1-12-4-6-13(7-5-12)8-9-15(19)18-16(20)10-14(21-2)11-17(18)22-3/h4-11,20H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9927 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.17624	SlogP: 3.61392	Reactive groups: 1

Topological Properties
Globularity: 0.0968331	Sterimol/B1: 2.53436	Sterimol/B2: 3.57538	Sterimol/B3: 5.94808
Sterimol/B4: 6.2994	Sterimol/L: 17.5751

Surface and Volume Properties
Accessible surface: 570.802	Positive charged surface: 378.682	Negative charged surface: 192.12	Volume: 293.875
Hydrophobic surface: 484.522	Hydrophilic surface: 86.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.