MMsINC Database Search


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MMsINC code: MMs01668995

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(CC(Oc1cc2cc(OC)ccc2cc1)=O)c1ccccc1C

InChI:

InChI=1/C20H18O4/c1-14-5-3-4-6-19(14)23-13-20(21)24-18-10-8-15-7-9-17(22-2)11-16(15)12-18/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.185 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.66449	SlogP: 4.14122	Reactive groups: 0

Topological Properties
Globularity: 0.0600283	Sterimol/B1: 2.39724	Sterimol/B2: 2.43876	Sterimol/B3: 5.40959
Sterimol/B4: 5.70845	Sterimol/L: 19.6777

Surface and Volume Properties
Accessible surface: 596.752	Positive charged surface: 366.637	Negative charged surface: 220.07	Volume: 314.5
Hydrophobic surface: 546.39	Hydrophilic surface: 50.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.