MMsINC Database Search


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MMsINC code: MMs03247421

Type: Ionized
Formula: C₁₆H₁₇O₃-

SMILES:

O(C)c1cc2c(cc(cc2)CC(C(=O)[O-])(C)C)cc1

InChI:

InChI=1/C16H18O3/c1-16(2,15(17)18)10-11-4-5-13-9-14(19-3)7-6-12(13)8-11/h4-9H,10H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8478 kcal/mol

Physical Properties
Molecular Weight: 257.309 g/mol	logS: -3.88992	SlogP: 2.16697	Reactive groups: 0

Topological Properties
Globularity: 0.0589088	Sterimol/B1: 2.23298	Sterimol/B2: 3.59214	Sterimol/B3: 4.36317
Sterimol/B4: 4.81583	Sterimol/L: 16.0586

Surface and Volume Properties
Accessible surface: 491.086	Positive charged surface: 295.869	Negative charged surface: 184.857	Volume: 262.875
Hydrophobic surface: 381.057	Hydrophilic surface: 110.029

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

search links for this molecule:

Parent related molecule:

MMs03247420
PUBCHEM-ZINC05357256