MMsINC Database Search


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MMsINC code: MMs03506939

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

Oc1cccc(\C=C\C(O)C(O)C)c1CO

InChI:

InChI=1/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2014 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.19546	SlogP: 0.9058	Reactive groups: 0

Topological Properties
Globularity: 0.0816989	Sterimol/B1: 3.4809	Sterimol/B2: 4.01257	Sterimol/B3: 4.37277
Sterimol/B4: 5.27641	Sterimol/L: 13.4687

Surface and Volume Properties
Accessible surface: 458.26	Positive charged surface: 298.501	Negative charged surface: 159.759	Volume: 218.375
Hydrophobic surface: 242.327	Hydrophilic surface: 215.933

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.