MMsINC Database Search


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MMsINC code: MMs02356427

Type: Ionized
Formula: C₁₇H₁₇O₂-

SMILES:

O=C([O-])C(CCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H18O2/c1-2-6-16(17(18)19)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12,16H,2,6H2,1H3,(H,18,19)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9744 kcal/mol

Physical Properties
Molecular Weight: 253.321 g/mol	logS: -5.33479	SlogP: 2.9872	Reactive groups: 0

Topological Properties
Globularity: 0.0590086	Sterimol/B1: 2.59695	Sterimol/B2: 2.70552	Sterimol/B3: 4.82056
Sterimol/B4: 6.20053	Sterimol/L: 16.6294

Surface and Volume Properties
Accessible surface: 518.221	Positive charged surface: 286.999	Negative charged surface: 226.375	Volume: 265.5
Hydrophobic surface: 421.007	Hydrophilic surface: 97.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02356426
NCID-ZINC01734018