MMsINC Database Search


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MMsINC code: MMs03173014

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

o1c2c(cc(OCC=C)cc2)c2cc(OCC=C)ccc12

InChI:

InChI=1/C18H16O3/c1-3-9-19-13-5-7-17-15(11-13)16-12-14(20-10-4-2)6-8-18(16)21-17/h3-8,11-12H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9754 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.77011	SlogP: 4.7156	Reactive groups: 0

Topological Properties
Globularity: 0.0109225	Sterimol/B1: 2.17072	Sterimol/B2: 2.34979	Sterimol/B3: 3.09384
Sterimol/B4: 6.66068	Sterimol/L: 18.907

Surface and Volume Properties
Accessible surface: 558.567	Positive charged surface: 312.594	Negative charged surface: 234.382	Volume: 281.5
Hydrophobic surface: 409.893	Hydrophilic surface: 148.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.