MMsINC Database Search


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MMsINC code: MMs02854415

Type: Ionized
Formula: C₁₄H₁₃O₂-

SMILES:

O=C([O-])C(CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O2/c1-2-13(14(15)16)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3,(H,15,16)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5861 kcal/mol

Physical Properties
Molecular Weight: 213.256 g/mol	logS: -4.27107	SlogP: 2.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0801775	Sterimol/B1: 2.44064	Sterimol/B2: 3.71035	Sterimol/B3: 4.69227
Sterimol/B4: 5.23122	Sterimol/L: 13.3894

Surface and Volume Properties
Accessible surface: 426.788	Positive charged surface: 222.281	Negative charged surface: 193.952	Volume: 217.875
Hydrophobic surface: 331.673	Hydrophilic surface: 95.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02854414
PUBCHEM-ZINC02018785