MMsINC Database Search


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MMsINC code: MMs02180367

Type: Ionized
Formula: C₁₂H₁₃O₂-

SMILES:

O=C([O-])Cc1c2CCCCc2ccc1

InChI:

InChI=1/C12H14O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6H,1-2,4,7-8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9556 kcal/mol

Physical Properties
Molecular Weight: 189.234 g/mol	logS: -3.55244	SlogP: 0.85771	Reactive groups: 0

Topological Properties
Globularity: 0.115244	Sterimol/B1: 2.4926	Sterimol/B2: 2.90482	Sterimol/B3: 3.305
Sterimol/B4: 6.93418	Sterimol/L: 10.9537

Surface and Volume Properties
Accessible surface: 381.702	Positive charged surface: 229.108	Negative charged surface: 152.594	Volume: 191.375
Hydrophobic surface: 301.934	Hydrophilic surface: 79.768

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:

MMs02180366
MDPI-ZINC03846889