MMsINC Database Search


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MMsINC code: MMs02667310

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

O(Cc1ccccc1)c1cc(C)c(cc1C)C(=O)[O-]

InChI:

InChI=1/C16H16O3/c1-11-9-15(12(2)8-14(11)16(17)18)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7766 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.0674	SlogP: 2.51234	Reactive groups: 0

Topological Properties
Globularity: 0.0403987	Sterimol/B1: 2.33682	Sterimol/B2: 2.40149	Sterimol/B3: 3.49941
Sterimol/B4: 7.32509	Sterimol/L: 15.6392

Surface and Volume Properties
Accessible surface: 494.657	Positive charged surface: 267.795	Negative charged surface: 226.861	Volume: 257.375
Hydrophobic surface: 409.807	Hydrophilic surface: 84.85

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:

MMs02667309
PUBCHEM-ZINC00376994