MMsINC Database Search


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MMsINC code: MMs00008422

Type: Ionized
Formula: C₂₀H₁₅O₂-

SMILES:

O=C([O-])CCCc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1608 kcal/mol

Physical Properties
Molecular Weight: 287.338 g/mol	logS: -7.15848	SlogP: 3.65657	Reactive groups: 0

Topological Properties
Globularity: 0.0453733	Sterimol/B1: 3.12754	Sterimol/B2: 3.34524	Sterimol/B3: 3.93386
Sterimol/B4: 7.26934	Sterimol/L: 15.7941

Surface and Volume Properties
Accessible surface: 517.587	Positive charged surface: 253.365	Negative charged surface: 231.823	Volume: 283.625
Hydrophobic surface: 419.899	Hydrophilic surface: 97.688

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:

MMs00008421
ACROSORGANICS-ZINC01036884