MMsINC Database Search


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MMsINC code: MMs03172331

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

Oc1ccc(cc1)C(Cc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C16H16O3/c1-11(12-6-8-14(17)9-7-12)10-13-4-2-3-5-15(13)16(18)19/h2-9,11,17H,10H2,1H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9476 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.2593	SlogP: 2.10187	Reactive groups: 0

Topological Properties
Globularity: 0.0697618	Sterimol/B1: 2.3714	Sterimol/B2: 2.43187	Sterimol/B3: 4.3951
Sterimol/B4: 6.41953	Sterimol/L: 14.9648

Surface and Volume Properties
Accessible surface: 479.305	Positive charged surface: 252.099	Negative charged surface: 227.205	Volume: 255.25
Hydrophobic surface: 351.166	Hydrophilic surface: 128.139

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:

MMs03172330
PUBCHEM-ZINC04795602