MMsINC Database Search


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MMsINC code: MMs02513167

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1cc(ccc1O)\C=C/C(OCCCc1ccccc1)=O

InChI:

InChI=1/C18H18O4/c19-16-10-8-15(13-17(16)20)9-11-18(21)22-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13,19-20H,4,7,12H2/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9612 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.57967	SlogP: 3.28697	Reactive groups: 0

Topological Properties
Globularity: 0.0479296	Sterimol/B1: 3.1095	Sterimol/B2: 3.67571	Sterimol/B3: 4.26882
Sterimol/B4: 4.71635	Sterimol/L: 17.8405

Surface and Volume Properties
Accessible surface: 574.051	Positive charged surface: 352.539	Negative charged surface: 221.512	Volume: 294
Hydrophobic surface: 455.796	Hydrophilic surface: 118.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.