MMsINC Database Search


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MMsINC code: MMs00836627

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

OC(=O)C1CC(C)=C(CC1C(=O)c1ccccc1)C

InChI:

InChI=1/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.091 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -2.27789	SlogP: 3.3165	Reactive groups: 0

Topological Properties
Globularity: 0.183792	Sterimol/B1: 2.14242	Sterimol/B2: 3.26938	Sterimol/B3: 4.46898
Sterimol/B4: 7.64332	Sterimol/L: 13.2004

Surface and Volume Properties
Accessible surface: 475.764	Positive charged surface: 302.662	Negative charged surface: 173.102	Volume: 256.125
Hydrophobic surface: 386.931	Hydrophilic surface: 88.833

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

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

MMs00836628
CHEMDIV-ZINC00184658