MMsINC Database Search


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MMsINC code: MMs02314412

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1C(OCCC1C)c1ccc(O)cc1

InChI:

InChI=1/C11H14O3/c1-8-6-7-13-11(14-8)9-2-4-10(12)5-3-9/h2-5,8,11-12H,6-7H2,1H3/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8713 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.84032	SlogP: 2.3117	Reactive groups: 0

Topological Properties
Globularity: 0.0523504	Sterimol/B1: 2.23547	Sterimol/B2: 2.75283	Sterimol/B3: 3.2468
Sterimol/B4: 5.85644	Sterimol/L: 12.6971

Surface and Volume Properties
Accessible surface: 411.493	Positive charged surface: 285.109	Negative charged surface: 126.384	Volume: 192.125
Hydrophobic surface: 328.231	Hydrophilic surface: 83.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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.