MMsINC Database Search


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MMsINC code: MMs02675086

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

OC(C(O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C12H18O2/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9/h4-8,10-11,13-14H,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3401 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -1.88588	SlogP: 2.2225	Reactive groups: 0

Topological Properties
Globularity: 0.130786	Sterimol/B1: 2.3298	Sterimol/B2: 2.81827	Sterimol/B3: 4.14684
Sterimol/B4: 4.99844	Sterimol/L: 12.3925

Surface and Volume Properties
Accessible surface: 398.629	Positive charged surface: 243.885	Negative charged surface: 154.744	Volume: 208.625
Hydrophobic surface: 302.146	Hydrophilic surface: 96.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.