MMsINC Database Search


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MMsINC code: MMs03426748

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1Cc2c(c(C)c(OC)cc2OC)C1=O

InChI:

InChI=1/C11H12O4/c1-6-8(13-2)4-9(14-3)7-5-15-11(12)10(6)7/h4H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1766 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.15024	SlogP: 1.94902	Reactive groups: 0

Topological Properties
Globularity: 0.0457589	Sterimol/B1: 2.2626	Sterimol/B2: 2.38122	Sterimol/B3: 2.51219
Sterimol/B4: 7.32294	Sterimol/L: 10.2467

Surface and Volume Properties
Accessible surface: 398.158	Positive charged surface: 309.081	Negative charged surface: 89.0772	Volume: 192.625
Hydrophobic surface: 310.938	Hydrophilic surface: 87.22

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

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.