MMsINC Database Search


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MMsINC code: MMs03147248

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

OC1c2c(C(=O)CC1C)c(O)ccc2

InChI:

InChI=1/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0678 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.53316	SlogP: 1.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0839526	Sterimol/B1: 2.64665	Sterimol/B2: 3.36505	Sterimol/B3: 4.04722
Sterimol/B4: 4.79888	Sterimol/L: 11.1539

Surface and Volume Properties
Accessible surface: 372.354	Positive charged surface: 241.479	Negative charged surface: 130.875	Volume: 181
Hydrophobic surface: 237.91	Hydrophilic surface: 134.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.