MMsINC Database Search


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MMsINC code: MMs02893371

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CCOC(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C11H14O3/c1-9-3-5-11(6-4-9)14-8-7-13-10(2)12/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5509 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.32471	SlogP: 1.93692	Reactive groups: 0

Topological Properties
Globularity: 0.0450513	Sterimol/B1: 2.91965	Sterimol/B2: 3.34581	Sterimol/B3: 3.51995
Sterimol/B4: 3.89262	Sterimol/L: 14.8914

Surface and Volume Properties
Accessible surface: 444.559	Positive charged surface: 283.584	Negative charged surface: 160.975	Volume: 196.75
Hydrophobic surface: 391.323	Hydrophilic surface: 53.236

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.