MMsINC Database Search


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MMsINC code: MMs02275092

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

Oc1c(cc(cc1C)C(O)CCC=C)C

InChI:

InChI=1/C13H18O2/c1-4-5-6-12(14)11-7-9(2)13(15)10(3)8-11/h4,7-8,12,14-15H,1,5-6H2,2-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9546 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.32171	SlogP: 3.10414	Reactive groups: 0

Topological Properties
Globularity: 0.0889319	Sterimol/B1: 2.16617	Sterimol/B2: 3.33031	Sterimol/B3: 3.69082
Sterimol/B4: 7.23591	Sterimol/L: 13.4799

Surface and Volume Properties
Accessible surface: 457.981	Positive charged surface: 291.188	Negative charged surface: 166.793	Volume: 224
Hydrophobic surface: 334.098	Hydrophilic surface: 123.883

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