MMsINC Database Search


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MMsINC code: MMs02792188

Type: Ionized
Formula: C₁₆H₁₅O₂-

SMILES:

O=C([O-])Cc1ccccc1-c1ccccc1CC

InChI:

InChI=1/C16H16O2/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0848 kcal/mol

Physical Properties
Molecular Weight: 239.294 g/mol	logS: -5.09172	SlogP: 2.20834	Reactive groups: 0

Topological Properties
Globularity: 0.237559	Sterimol/B1: 2.35651	Sterimol/B2: 3.19626	Sterimol/B3: 4.04794
Sterimol/B4: 7.53433	Sterimol/L: 11.0632

Surface and Volume Properties
Accessible surface: 457.074	Positive charged surface: 258.323	Negative charged surface: 198.5	Volume: 247.625
Hydrophobic surface: 359.337	Hydrophilic surface: 97.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02792187
PUBCHEM-ZINC01258937