MMsINC Database Search


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MMsINC code: MMs03262702

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

Oc1ccc(cc1C(=O)CCCC)C

InChI:

InChI=1/C12H16O2/c1-3-4-5-11(13)10-8-9(2)6-7-12(10)14/h6-8,14H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9937 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.04133	SlogP: 3.07352	Reactive groups: 0

Topological Properties
Globularity: 0.0260985	Sterimol/B1: 2.41718	Sterimol/B2: 2.44529	Sterimol/B3: 4.11641
Sterimol/B4: 5.08337	Sterimol/L: 13.736

Surface and Volume Properties
Accessible surface: 435.345	Positive charged surface: 294.358	Negative charged surface: 140.987	Volume: 206.25
Hydrophobic surface: 343.005	Hydrophilic surface: 92.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.