MMsINC Database Search


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MMsINC code: MMs00837644

Type: Ionized
Formula: C₁₇H₁₉O₃-

SMILES:

O=C(C1CC(C)=C(CC1C(=O)[O-])C)c1ccc(cc1)C

InChI:

InChI=1/C17H20O3/c1-10-4-6-13(7-5-10)16(18)14-8-11(2)12(3)9-15(14)17(19)20/h4-7,14-15H,8-9H2,1-3H3,(H,19,20)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4228 kcal/mol

Physical Properties
Molecular Weight: 271.336 g/mol	logS: -3.01226	SlogP: 2.29022	Reactive groups: 0

Topological Properties
Globularity: 0.0902659	Sterimol/B1: 2.7218	Sterimol/B2: 3.86608	Sterimol/B3: 4.84226
Sterimol/B4: 6.44888	Sterimol/L: 15.1385

Surface and Volume Properties
Accessible surface: 509.568	Positive charged surface: 298.996	Negative charged surface: 210.572	Volume: 275.375
Hydrophobic surface: 407.651	Hydrophilic surface: 101.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00837643
CHEMDIV-ZINC00193410