MMsINC Database Search


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MMsINC code: MMs02296465

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

Oc1c(C(=O)CC)c(cc(C)c1C(=O)CC)C

InChI:

InChI=1/C14H18O3/c1-5-10(15)12-8(3)7-9(4)13(14(12)17)11(16)6-2/h7,17H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2258 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.99885	SlogP: 3.19444	Reactive groups: 0

Topological Properties
Globularity: 0.0722617	Sterimol/B1: 2.29557	Sterimol/B2: 2.69781	Sterimol/B3: 3.63965
Sterimol/B4: 6.66259	Sterimol/L: 13.209

Surface and Volume Properties
Accessible surface: 473.001	Positive charged surface: 295.655	Negative charged surface: 177.346	Volume: 241.125
Hydrophobic surface: 349.103	Hydrophilic surface: 123.898

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

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.