MMsINC Database Search


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MMsINC code: MMs03522461

Type: Neutral
Formula: C₂₀H₂₄O₆

SMILES:

O1c2c(C=CC1(C)C)c(O)c1c(OC(=CC1=O)C)c2CC(O)C(O)(C)C

InChI:

InChI=1/C20H24O6/c1-10-8-13(21)15-16(23)11-6-7-19(2,3)26-17(11)12(18(15)25-10)9-14(22)20(4,5)24/h6-8,14,22-24H,9H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.911 kcal/mol

Physical Properties
Molecular Weight: 360.406 g/mol	logS: -4.04339	SlogP: 2.72957	Reactive groups: 1

Topological Properties
Globularity: 0.109339	Sterimol/B1: 3.30876	Sterimol/B2: 3.65489	Sterimol/B3: 6.43547
Sterimol/B4: 6.61108	Sterimol/L: 14.2206

Surface and Volume Properties
Accessible surface: 571.368	Positive charged surface: 367.076	Negative charged surface: 204.292	Volume: 340.5
Hydrophobic surface: 382.847	Hydrophilic surface: 188.521

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.