MMsINC Database Search


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MMsINC code: MMs00594273

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1C=C(Oc2ccc(cc2)CCC)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C19H18O4/c1-3-4-13-5-7-14(8-6-13)23-18-12-22-17-11-15(21-2)9-10-16(17)19(18)20/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5592 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.85527	SlogP: 4.14317	Reactive groups: 1

Topological Properties
Globularity: 0.0284897	Sterimol/B1: 3.33161	Sterimol/B2: 3.60658	Sterimol/B3: 3.64583
Sterimol/B4: 5.28751	Sterimol/L: 20.1314

Surface and Volume Properties
Accessible surface: 577.131	Positive charged surface: 368.222	Negative charged surface: 208.909	Volume: 302.5
Hydrophobic surface: 501.76	Hydrophilic surface: 75.371

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.