MMsINC Database Search


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MMsINC code: MMs03207876

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

o1c2c(cc1-c1ccc(OC)cc1O)cc(cc2)\C=C\C

InChI:

InChI=1/C18H16O3/c1-3-4-12-5-8-17-13(9-12)10-18(21-17)15-7-6-14(20-2)11-16(15)19/h3-11,19H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3119 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -6.34091	SlogP: 4.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0174811	Sterimol/B1: 2.67293	Sterimol/B2: 2.80942	Sterimol/B3: 2.94715
Sterimol/B4: 5.06486	Sterimol/L: 19.4378

Surface and Volume Properties
Accessible surface: 545.819	Positive charged surface: 345.461	Negative charged surface: 193.826	Volume: 280.125
Hydrophobic surface: 474.015	Hydrophilic surface: 71.804

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.