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MMsINC code: MMs02297458

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

OC(=O)C1(CC(C1)c1ccccc1)C(O)=O

InChI:

InChI=1/C12H12O4/c13-10(14)12(11(15)16)6-9(7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2044 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.78302	SlogP: 1.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0771393	Sterimol/B1: 3.23494	Sterimol/B2: 3.48501	Sterimol/B3: 3.52742
Sterimol/B4: 4.34117	Sterimol/L: 12.4298

Surface and Volume Properties
Accessible surface: 417.774	Positive charged surface: 177.198	Negative charged surface: 168.248	Volume: 200.375
Hydrophobic surface: 252.703	Hydrophilic surface: 165.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02297459
NCID-ZINC01659991