MMsINC Database Search


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MMsINC code: MMs02328091

Type: Ionized
Formula: C₂₁H₁₅O₂-

SMILES:

O=C([O-])c1c2c(c3c(c1)c(c1c(cccc1)c3C)C)cccc2

InChI:

InChI=1/C21H16O2/c1-12-14-7-3-4-8-15(14)13(2)20-17-10-6-5-9-16(17)19(21(22)23)11-18(12)20/h3-11H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.17 kcal/mol

Physical Properties
Molecular Weight: 299.349 g/mol	logS: -8.19621	SlogP: 4.12654	Reactive groups: 0

Topological Properties
Globularity: 0.0280049	Sterimol/B1: 2.61021	Sterimol/B2: 2.688	Sterimol/B3: 2.89702
Sterimol/B4: 7.84978	Sterimol/L: 14.3794

Surface and Volume Properties
Accessible surface: 507.322	Positive charged surface: 235.935	Negative charged surface: 242.615	Volume: 296
Hydrophobic surface: 425.531	Hydrophilic surface: 81.791

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:

MMs02328090
NCID-ZINC01697553