MMsINC Database Search


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MMsINC code: MMs02874783

Type: Ionized
Formula: C₁₉H₁₉O₃-

SMILES:

O=C(Cc1ccccc1-c1ccccc1CCCC)C(=O)[O-]

InChI:

InChI=1/C19H20O3/c1-2-3-8-14-9-4-6-11-16(14)17-12-7-5-10-15(17)13-18(20)19(21)22/h4-7,9-12H,2-3,8,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0224 kcal/mol

Physical Properties
Molecular Weight: 295.358 g/mol	logS: -6.45351	SlogP: 2.55764	Reactive groups: 0

Topological Properties
Globularity: 0.204043	Sterimol/B1: 4.10328	Sterimol/B2: 4.19817	Sterimol/B3: 5.89341
Sterimol/B4: 6.34928	Sterimol/L: 14.7174

Surface and Volume Properties
Accessible surface: 541.147	Positive charged surface: 313.033	Negative charged surface: 227.863	Volume: 304.5
Hydrophobic surface: 405.202	Hydrophilic surface: 135.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02874782
PUBCHEM-ZINC02135366