MMsINC Database Search


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MMsINC code: MMs02308691

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

OC(=O)C(CC)(CO)c1ccccc1

InChI:

InChI=1/C11H14O3/c1-2-11(8-12,10(13)14)9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.912 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.80476	SlogP: 1.4113	Reactive groups: 0

Topological Properties
Globularity: 0.310124	Sterimol/B1: 3.0446	Sterimol/B2: 4.52983	Sterimol/B3: 4.54744
Sterimol/B4: 4.70039	Sterimol/L: 10.9978

Surface and Volume Properties
Accessible surface: 389.065	Positive charged surface: 240.402	Negative charged surface: 148.663	Volume: 191.875
Hydrophobic surface: 251.196	Hydrophilic surface: 137.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02308692
NCID-ZINC01672665