MMsINC Database Search


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MMsINC code: MMs03400474

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)c1ccccc1C)CCCC

InChI:

InChI=1/C12H16O2/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.043 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.28473	SlogP: 2.95192	Reactive groups: 0

Topological Properties
Globularity: 0.0206088	Sterimol/B1: 2.42274	Sterimol/B2: 2.55756	Sterimol/B3: 4.22735
Sterimol/B4: 4.58499	Sterimol/L: 14.6532

Surface and Volume Properties
Accessible surface: 433.454	Positive charged surface: 296.748	Negative charged surface: 136.706	Volume: 207.75
Hydrophobic surface: 385.315	Hydrophilic surface: 48.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.