MMsINC Database Search


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MMsINC code: MMs02792001

Type: Ionized
Formula: C₁₇H₁₇O₂-

SMILES:

O=C([O-])Cc1ccccc1-c1ccccc1CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6442 kcal/mol

Physical Properties
Molecular Weight: 253.321 g/mol	logS: -5.60694	SlogP: 2.59844	Reactive groups: 0

Topological Properties
Globularity: 0.234074	Sterimol/B1: 3.01753	Sterimol/B2: 3.17547	Sterimol/B3: 4.5935
Sterimol/B4: 7.86758	Sterimol/L: 12.2532

Surface and Volume Properties
Accessible surface: 484.847	Positive charged surface: 283.469	Negative charged surface: 200.811	Volume: 266.125
Hydrophobic surface: 386.495	Hydrophilic surface: 98.352

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:

MMs02792000
PUBCHEM-ZINC01258306