MMsINC Database Search


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MMsINC code: MMs02372915

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(C=CC1(C)C)c(O)c(cc2)C1COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.687 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -3.84011	SlogP: 3.3465	Reactive groups: 0

Topological Properties
Globularity: 0.114718	Sterimol/B1: 3.23381	Sterimol/B2: 3.70931	Sterimol/B3: 4.7586
Sterimol/B4: 6.51873	Sterimol/L: 15.2917

Surface and Volume Properties
Accessible surface: 570.469	Positive charged surface: 368.46	Negative charged surface: 202.009	Volume: 318.75
Hydrophobic surface: 350.308	Hydrophilic surface: 220.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.