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MMsINC code: MMs01820481

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CCC)c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C12H16O3/c1-2-8-15-11-5-3-4-10(9-11)6-7-12(13)14/h3-5,9H,2,6-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4174 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.87703	SlogP: 2.49257	Reactive groups: 0

Topological Properties
Globularity: 0.0384366	Sterimol/B1: 2.69869	Sterimol/B2: 2.88843	Sterimol/B3: 3.22556
Sterimol/B4: 5.48398	Sterimol/L: 15.7678

Surface and Volume Properties
Accessible surface: 458.356	Positive charged surface: 299.887	Negative charged surface: 158.469	Volume: 214.125
Hydrophobic surface: 328.973	Hydrophilic surface: 129.383

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

MMs01820482
IBS-ZINC02272032