MMsINC Database Search


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MMsINC code: MMs02842032

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1CC1Cc1ccc(OCC2OC2)cc1

InChI:

InChI=1/C12H14O3/c1-3-10(13-7-12-8-15-12)4-2-9(1)5-11-6-14-11/h1-4,11-12H,5-8H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.998 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.05325	SlogP: 1.40547	Reactive groups: 1

Topological Properties
Globularity: 0.038435	Sterimol/B1: 2.60491	Sterimol/B2: 2.74913	Sterimol/B3: 3.27686
Sterimol/B4: 4.94987	Sterimol/L: 15.4397

Surface and Volume Properties
Accessible surface: 446.49	Positive charged surface: 255.881	Negative charged surface: 190.609	Volume: 205.5
Hydrophobic surface: 386.298	Hydrophilic surface: 60.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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.