MMsINC Database Search


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MMsINC code: MMs02863451

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(c1ccccc1)c1ccccc1)(C(=O)[O-])C

InChI:

InChI=1/C16H16O3/c1-16(19,15(17)18)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14,19H,1H3,(H,17,18)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9962 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.44333	SlogP: 1.3194	Reactive groups: 0

Topological Properties
Globularity: 0.25996	Sterimol/B1: 2.78259	Sterimol/B2: 3.29502	Sterimol/B3: 4.05396
Sterimol/B4: 6.92085	Sterimol/L: 11.8677

Surface and Volume Properties
Accessible surface: 466.29	Positive charged surface: 244.536	Negative charged surface: 221.755	Volume: 255.125
Hydrophobic surface: 361.375	Hydrophilic surface: 104.915

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:

MMs02863450
PUBCHEM-ZINC02042236