MMsINC Database Search


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MMsINC code: MMs03385471

Type: Ionized
Formula: C₁₈H₁₅O₂-

SMILES:

O=C([O-])\C=C(/C=C\c1c2c3c(CCc3ccc2)cc1)\C

InChI:

InChI=1/C18H16O2/c1-12(11-17(19)20)5-6-13-7-8-15-10-9-14-3-2-4-16(13)18(14)15/h2-8,11H,9-10H2,1H3,(H,19,20)/p-1/b6-5-,12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7776 kcal/mol

Physical Properties
Molecular Weight: 263.316 g/mol	logS: -6.30735	SlogP: 2.64774	Reactive groups: 0

Topological Properties
Globularity: 0.179445	Sterimol/B1: 3.42029	Sterimol/B2: 3.89895	Sterimol/B3: 5.64434
Sterimol/B4: 5.70107	Sterimol/L: 12.955

Surface and Volume Properties
Accessible surface: 492.687	Positive charged surface: 277.863	Negative charged surface: 207.852	Volume: 267.875
Hydrophobic surface: 397.947	Hydrophilic surface: 94.74

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:

MMs03385470
PUBCHEM-ZINC05789099