MMsINC Database Search


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MMsINC code: MMs02245987

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9652 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.04825	SlogP: 3.5884	Reactive groups: 0

Topological Properties
Globularity: 0.00744143	Sterimol/B1: 2.41113	Sterimol/B2: 2.41735	Sterimol/B3: 3.0306
Sterimol/B4: 6.99429	Sterimol/L: 16.3753

Surface and Volume Properties
Accessible surface: 556.278	Positive charged surface: 400.905	Negative charged surface: 155.374	Volume: 281.25
Hydrophobic surface: 476.866	Hydrophilic surface: 79.412

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.