MMsINC Database Search


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MMsINC code: MMs03207104

Type: Ionized
Formula: C₁₇H₁₇O₂-

SMILES:

O=C([O-])\C=C(\C=C\C=C(\C=C/c1ccccc1)/C)/C

InChI:

InChI=1/C17H18O2/c1-14(7-6-8-15(2)13-17(18)19)11-12-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,18,19)/p-1/b8-6+,12-11-,14-7-,15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1801 kcal/mol

Physical Properties
Molecular Weight: 253.321 g/mol	logS: -6.17951	SlogP: 2.8985	Reactive groups: 0

Topological Properties
Globularity: 0.135904	Sterimol/B1: 2.1577	Sterimol/B2: 4.03895	Sterimol/B3: 4.21644
Sterimol/B4: 6.33525	Sterimol/L: 16.54

Surface and Volume Properties
Accessible surface: 533.311	Positive charged surface: 283.586	Negative charged surface: 249.725	Volume: 272.375
Hydrophobic surface: 427.045	Hydrophilic surface: 106.266

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:

MMs03207103
PUBCHEM-ZINC05132142