MMsINC Database Search


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MMsINC code: MMs00677137

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(C(=CC1=O)CC)c(OCC)cc(c2)C

InChI:

InChI=1/C14H16O3/c1-4-10-8-13(15)17-12-7-9(3)6-11(14(10)12)16-5-2/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4417 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.46813	SlogP: 3.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0754791	Sterimol/B1: 2.03762	Sterimol/B2: 3.72057	Sterimol/B3: 5.82415
Sterimol/B4: 6.44045	Sterimol/L: 11.4675

Surface and Volume Properties
Accessible surface: 443.656	Positive charged surface: 280.041	Negative charged surface: 163.615	Volume: 232.875
Hydrophobic surface: 338.248	Hydrophilic surface: 105.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.