MMsINC Database Search


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MMsINC code: MMs02462162

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

o1c2c(nc1\C=C/c1c(OC)cc(OC)cc1OC)cccc2

InChI:

InChI=1/C18H17NO4/c1-20-12-10-16(21-2)13(17(11-12)22-3)8-9-18-19-14-6-4-5-7-15(14)23-18/h4-11H,1-3H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.786 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.24513	SlogP: 4.024	Reactive groups: 0

Topological Properties
Globularity: 0.31068	Sterimol/B1: 2.5082	Sterimol/B2: 4.23575	Sterimol/B3: 5.426
Sterimol/B4: 8.14077	Sterimol/L: 13.147

Surface and Volume Properties
Accessible surface: 540.026	Positive charged surface: 399.49	Negative charged surface: 140.535	Volume: 296.875
Hydrophobic surface: 492.419	Hydrophilic surface: 47.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.