MMsINC Database Search


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MMsINC code: MMs02438636

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

Oc1ccc(cc1C\C=C/C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C18H18O3/c1-2-21-18(20)10-6-9-16-13-15(11-12-17(16)19)14-7-4-3-5-8-14/h3-8,10-13,19H,2,9H2,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9857 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.72554	SlogP: 3.72097	Reactive groups: 0

Topological Properties
Globularity: 0.0276409	Sterimol/B1: 2.65527	Sterimol/B2: 4.20133	Sterimol/B3: 4.41703
Sterimol/B4: 5.24548	Sterimol/L: 18.4949

Surface and Volume Properties
Accessible surface: 555.745	Positive charged surface: 327.777	Negative charged surface: 217.469	Volume: 285.625
Hydrophobic surface: 455.078	Hydrophilic surface: 100.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.