MMsINC Database Search


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MMsINC code: MMs00023434

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1)CCCCC(O)=O

InChI:

InChI=1/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.803 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.96616	SlogP: 2.18957	Reactive groups: 0

Topological Properties
Globularity: 0.0586037	Sterimol/B1: 2.42343	Sterimol/B2: 2.89484	Sterimol/B3: 3.05923
Sterimol/B4: 4.82127	Sterimol/L: 15.3068

Surface and Volume Properties
Accessible surface: 426.985	Positive charged surface: 274.164	Negative charged surface: 152.821	Volume: 193.375
Hydrophobic surface: 274.79	Hydrophilic surface: 152.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00023435
ALFAAESAR-ZINC02526459