MMsINC Database Search


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MMsINC code: MMs02331983

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

Oc1c2c(C(=O)C=C(C(OC(=O)C(C)C)CC=C(C)C)C2=O)c(O)cc1

InChI:

InChI=1/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0042 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -4.10652	SlogP: 3.3273	Reactive groups: 1

Topological Properties
Globularity: 0.129173	Sterimol/B1: 2.45478	Sterimol/B2: 4.26636	Sterimol/B3: 4.93805
Sterimol/B4: 10.0023	Sterimol/L: 15.1239

Surface and Volume Properties
Accessible surface: 617.028	Positive charged surface: 390.996	Negative charged surface: 226.032	Volume: 339
Hydrophobic surface: 416.601	Hydrophilic surface: 200.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.