MMsINC Database Search


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MMsINC code: MMs03374975

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OCCc1cc(ccc1)C(C)C

InChI:

InChI=1/C11H16O/c1-9(2)11-5-3-4-10(8-11)6-7-12/h3-5,8-9,12H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2228 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.72173	SlogP: 2.34477	Reactive groups: 0

Topological Properties
Globularity: 0.125636	Sterimol/B1: 2.17103	Sterimol/B2: 2.36419	Sterimol/B3: 4.84574
Sterimol/B4: 5.67189	Sterimol/L: 12.103

Surface and Volume Properties
Accessible surface: 397.901	Positive charged surface: 275.635	Negative charged surface: 122.266	Volume: 186.75
Hydrophobic surface: 303.981	Hydrophilic surface: 93.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.