MMsINC Database Search


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MMsINC code: MMs02865573

Type: Ionized
Formula: C₁₈H₁₅O₂-

SMILES:

O=C([O-])CCc1c2c(cccc2)c(c2c1cccc2)C

InChI:

InChI=1/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6334 kcal/mol

Physical Properties
Molecular Weight: 263.316 g/mol	logS: -5.7878	SlogP: 2.98389	Reactive groups: 0

Topological Properties
Globularity: 0.0637304	Sterimol/B1: 3.07389	Sterimol/B2: 3.10078	Sterimol/B3: 6.13829
Sterimol/B4: 6.14186	Sterimol/L: 12.5533

Surface and Volume Properties
Accessible surface: 478.023	Positive charged surface: 232.943	Negative charged surface: 223.705	Volume: 265.75
Hydrophobic surface: 383.029	Hydrophilic surface: 94.994

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

search links for this molecule:

Parent related molecule:

MMs02865572
PUBCHEM-ZINC02047784