MMsINC Database Search


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MMsINC code: MMs03247800

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O(C)c1cc2c(c(O)c1\C=C\C(C)C)c(O)c1c(CC(O)CC1=O)c2

InChI:

InChI=1/C20H22O5/c1-10(2)4-5-14-16(25-3)8-12-6-11-7-13(21)9-15(22)17(11)20(24)18(12)19(14)23/h4-6,8,10,13,21,23-24H,7,9H2,1-3H3/b5-4+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.742 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.90148	SlogP: 3.41857	Reactive groups: 0

Topological Properties
Globularity: 0.0335269	Sterimol/B1: 2.35202	Sterimol/B2: 2.95903	Sterimol/B3: 4.21646
Sterimol/B4: 7.17041	Sterimol/L: 17.8193

Surface and Volume Properties
Accessible surface: 600.184	Positive charged surface: 430.389	Negative charged surface: 157.865	Volume: 330.375
Hydrophobic surface: 408.861	Hydrophilic surface: 191.323

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.