MMsINC Database Search


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MMsINC code: MMs02839769

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

Oc1cc(ccc1O)C(=O)C(C(C)C)CC

InChI:

InChI=1/C13H18O3/c1-4-10(8(2)3)13(16)9-5-6-11(14)12(15)7-9/h5-8,10,14-15H,4H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0401 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.92245	SlogP: 2.9627	Reactive groups: 0

Topological Properties
Globularity: 0.120375	Sterimol/B1: 2.38853	Sterimol/B2: 2.71117	Sterimol/B3: 4.10867
Sterimol/B4: 6.26464	Sterimol/L: 13.0425

Surface and Volume Properties
Accessible surface: 434.79	Positive charged surface: 284.352	Negative charged surface: 150.438	Volume: 224.5
Hydrophobic surface: 265.157	Hydrophilic surface: 169.633

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

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.