MMsINC Database Search


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MMsINC code: MMs02628611

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1)c(O)cc(O)c2CC=C(C)C

InChI:

InChI=1/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7382 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -4.27194	SlogP: 4.11407	Reactive groups: 0

Topological Properties
Globularity: 0.1525	Sterimol/B1: 3.4004	Sterimol/B2: 3.41924	Sterimol/B3: 4.5034
Sterimol/B4: 8.82152	Sterimol/L: 14.6536

Surface and Volume Properties
Accessible surface: 570.762	Positive charged surface: 374.385	Negative charged surface: 196.377	Volume: 325.125
Hydrophobic surface: 388.96	Hydrophilic surface: 181.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.