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MMsINC code: MMs03302396

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

Oc1ccc(cc1C(=O)CCCC(O)=O)C

InChI:

InChI=1/C12H14O4/c1-8-5-6-11(14)9(7-8)10(13)3-2-4-12(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3757 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.76321	SlogP: 2.13822	Reactive groups: 0

Topological Properties
Globularity: 0.0197999	Sterimol/B1: 2.09472	Sterimol/B2: 2.36444	Sterimol/B3: 2.4969
Sterimol/B4: 7.12387	Sterimol/L: 14.7655

Surface and Volume Properties
Accessible surface: 452.001	Positive charged surface: 286.498	Negative charged surface: 165.503	Volume: 212.625
Hydrophobic surface: 284.348	Hydrophilic surface: 167.653

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03302397
PUBCHEM-ZINC05542029