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MMsINC code: MMs02285657

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O(C(=O)C)c1cc(ccc1)\C=C\C(O)=O

InChI:

InChI=1/C11H10O4/c1-8(12)15-10-4-2-3-9(7-10)5-6-11(13)14/h2-7H,1H3,(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8582 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.21362	SlogP: 1.7097	Reactive groups: 0

Topological Properties
Globularity: 0.0199448	Sterimol/B1: 2.74866	Sterimol/B2: 2.76049	Sterimol/B3: 2.9906
Sterimol/B4: 5.98036	Sterimol/L: 14.7845

Surface and Volume Properties
Accessible surface: 421.879	Positive charged surface: 219.156	Negative charged surface: 202.723	Volume: 192.625
Hydrophobic surface: 275.822	Hydrophilic surface: 146.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02285658
NCID-ZINC01644620