MMsINC Database Search


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MMsINC code: MMs00009900

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1ccc(cc1)CC(OCC)=O

InChI:

InChI=1/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.691 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.20567	SlogP: 1.80077	Reactive groups: 1

Topological Properties
Globularity: 0.0599232	Sterimol/B1: 2.72995	Sterimol/B2: 2.81659	Sterimol/B3: 3.81981
Sterimol/B4: 4.41386	Sterimol/L: 15.1951

Surface and Volume Properties
Accessible surface: 432.352	Positive charged surface: 313.784	Negative charged surface: 118.568	Volume: 197.125
Hydrophobic surface: 362.39	Hydrophilic surface: 69.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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.