MMsINC Database Search


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MMsINC code: MMs00836624

Type: Ionized
Formula: C₁₆H₁₇O₃-

SMILES:

O=C(C1CC(C)=C(CC1C(=O)[O-])C)c1ccccc1

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)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9893 kcal/mol

Physical Properties
Molecular Weight: 257.309 g/mol	logS: -2.53834	SlogP: 1.9818	Reactive groups: 0

Topological Properties
Globularity: 0.106005	Sterimol/B1: 2.26162	Sterimol/B2: 3.28203	Sterimol/B3: 4.09028
Sterimol/B4: 7.97332	Sterimol/L: 13.8644

Surface and Volume Properties
Accessible surface: 479.149	Positive charged surface: 272.908	Negative charged surface: 206.241	Volume: 257
Hydrophobic surface: 378.057	Hydrophilic surface: 101.092

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

search links for this molecule:

Parent related molecule:

MMs00836623
CHEMDIV-ZINC00184655