MMsINC Database Search


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MMsINC code: MMs03246465

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1)CCCC(OC)=O

InChI:

InChI=1/C11H14O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3618 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.86327	SlogP: 1.88787	Reactive groups: 1

Topological Properties
Globularity: 0.0744147	Sterimol/B1: 2.30432	Sterimol/B2: 3.62078	Sterimol/B3: 3.62525
Sterimol/B4: 4.16288	Sterimol/L: 15.4074

Surface and Volume Properties
Accessible surface: 433.093	Positive charged surface: 297.215	Negative charged surface: 135.878	Volume: 195.5
Hydrophobic surface: 337.572	Hydrophilic surface: 95.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.