MMsINC Database Search


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MMsINC code: MMs02355180

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0321 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.88582	SlogP: 1.80077	Reactive groups: 0

Topological Properties
Globularity: 0.0501989	Sterimol/B1: 2.74395	Sterimol/B2: 3.24416	Sterimol/B3: 3.60318
Sterimol/B4: 4.40323	Sterimol/L: 15.3517

Surface and Volume Properties
Accessible surface: 431.923	Positive charged surface: 292.532	Negative charged surface: 139.392	Volume: 197.375
Hydrophobic surface: 375.51	Hydrophilic surface: 56.413

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.