MMsINC Database Search


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MMsINC code: MMs00446406

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

OC=1CC(C(C(OC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,8,11,13,15H,7H2,1H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6941 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.00113	SlogP: 1.9741	Reactive groups: 1

Topological Properties
Globularity: 0.211312	Sterimol/B1: 2.27771	Sterimol/B2: 3.51271	Sterimol/B3: 3.97609
Sterimol/B4: 7.33737	Sterimol/L: 12.0816

Surface and Volume Properties
Accessible surface: 435.59	Positive charged surface: 261.989	Negative charged surface: 173.601	Volume: 229.125
Hydrophobic surface: 321.074	Hydrophilic surface: 114.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00446408
AURORAFEINCHEMIE-ZINC00287377