MMsINC Database Search


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MMsINC code: MMs02338121

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(=O)[O-])(c1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-11-8-12(2)10-14(9-11)16(19,15(17)18)13-6-4-3-5-7-13/h3-10,19H,1-2H3,(H,17,18)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1736 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.12793	SlogP: 1.60074	Reactive groups: 0

Topological Properties
Globularity: 0.244036	Sterimol/B1: 2.69298	Sterimol/B2: 3.68697	Sterimol/B3: 5.69468
Sterimol/B4: 6.59834	Sterimol/L: 12.8348

Surface and Volume Properties
Accessible surface: 481.144	Positive charged surface: 259.754	Negative charged surface: 221.39	Volume: 253
Hydrophobic surface: 391.133	Hydrophilic surface: 90.011

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

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:

MMs02338120
NCID-ZINC01710973