MMsINC Database Search


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MMsINC code: MMs02422213

Type: Neutral
Formula: C₁₂H₂₂O₃

SMILES:

OC1C(C)(C)C(CC1C)CC(OCC)=O

InChI:

InChI=1/C12H22O3/c1-5-15-10(13)7-9-6-8(2)11(14)12(9,3)4/h8-9,11,14H,5-7H2,1-4H3/t8-,9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0006 kcal/mol

Physical Properties
Molecular Weight: 214.305 g/mol	logS: -1.44109	SlogP: 1.9827	Reactive groups: 1

Topological Properties
Globularity: 0.103759	Sterimol/B1: 3.02914	Sterimol/B2: 3.8582	Sterimol/B3: 4.26506
Sterimol/B4: 4.82466	Sterimol/L: 13.9519

Surface and Volume Properties
Accessible surface: 451.966	Positive charged surface: 335.4	Negative charged surface: 116.566	Volume: 227.375
Hydrophobic surface: 309.933	Hydrophilic surface: 142.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.