MMsINC Database Search


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MMsINC code: MMs00800931

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

Oc1cc(ccc1C(CC(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C16H16O3/c1-11-7-8-13(15(17)9-11)14(10-16(18)19)12-5-3-2-4-6-12/h2-9,14,17H,10H2,1H3,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1361 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.31255	SlogP: 1.97252	Reactive groups: 0

Topological Properties
Globularity: 0.175577	Sterimol/B1: 3.77218	Sterimol/B2: 3.86087	Sterimol/B3: 4.09474
Sterimol/B4: 6.01709	Sterimol/L: 13.0262

Surface and Volume Properties
Accessible surface: 478.553	Positive charged surface: 252.61	Negative charged surface: 225.942	Volume: 253.5
Hydrophobic surface: 366.267	Hydrophilic surface: 112.286

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:

MMs00800930
CHEMBRIDGE-ZINC04844524