MMsINC Database Search


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MMsINC code: MMs02334455

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)CC(Oc1cc2c(cc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.115 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.53905	SlogP: 4.00507	Reactive groups: 0

Topological Properties
Globularity: 0.0825498	Sterimol/B1: 1.97884	Sterimol/B2: 2.1534	Sterimol/B3: 5.73768
Sterimol/B4: 7.54798	Sterimol/L: 17.1394

Surface and Volume Properties
Accessible surface: 606.772	Positive charged surface: 403.24	Negative charged surface: 190.899	Volume: 315.25
Hydrophobic surface: 562.523	Hydrophilic surface: 44.249

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.