MMsINC Database Search


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MMsINC code: MMs02676744

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1ccccc1CCCC(O)=O

InChI:

InChI=1/C11H14O3/c1-14-10-7-3-2-5-9(10)6-4-8-11(12)13/h2-3,5,7H,4,6,8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0597 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.54982	SlogP: 2.10247	Reactive groups: 0

Topological Properties
Globularity: 0.0889367	Sterimol/B1: 2.43148	Sterimol/B2: 3.07566	Sterimol/B3: 3.65786
Sterimol/B4: 7.38341	Sterimol/L: 12.9532

Surface and Volume Properties
Accessible surface: 422.101	Positive charged surface: 287.592	Negative charged surface: 134.509	Volume: 194.875
Hydrophobic surface: 319.803	Hydrophilic surface: 102.298

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

MMs02676745
PUBCHEM-ZINC00404955