MMsINC Database Search


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MMsINC code: MMs02756118

Type: Ionized
Formula: C₁₆H₁₅O₂-

SMILES:

O=C([O-])C(C)c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C16H16O2/c1-12(16(17)18)15-9-5-8-14(11-15)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9048 kcal/mol

Physical Properties
Molecular Weight: 239.294 g/mol	logS: -3.99435	SlogP: 2.13077	Reactive groups: 0

Topological Properties
Globularity: 0.10602	Sterimol/B1: 3.04342	Sterimol/B2: 3.97733	Sterimol/B3: 4.39327
Sterimol/B4: 4.58227	Sterimol/L: 14.0708

Surface and Volume Properties
Accessible surface: 480.902	Positive charged surface: 266.839	Negative charged surface: 214.063	Volume: 251.75
Hydrophobic surface: 386.654	Hydrophilic surface: 94.248

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:

MMs02756117
PUBCHEM-ZINC01009784