MMsINC Database Search


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MMsINC code: MMs00593403

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2cc(OC(=O)C(C)(C)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C17H18O4/c1-17(2,3)16(19)20-10-7-8-12-11-5-4-6-13(11)15(18)21-14(12)9-10/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1727 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.49036	SlogP: 3.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0463272	Sterimol/B1: 2.26935	Sterimol/B2: 3.36621	Sterimol/B3: 4.88312
Sterimol/B4: 5.35974	Sterimol/L: 15.5913

Surface and Volume Properties
Accessible surface: 523.69	Positive charged surface: 333.263	Negative charged surface: 190.427	Volume: 274.25
Hydrophobic surface: 387.86	Hydrophilic surface: 135.83

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.