MMsINC Database Search


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MMsINC code: MMs00021724

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(CC)(CC)c1ccccc1

InChI:

InChI=1/C11H16O/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8881 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.21386	SlogP: 3.0057	Reactive groups: 0

Topological Properties
Globularity: 0.205834	Sterimol/B1: 2.72644	Sterimol/B2: 3.28649	Sterimol/B3: 3.62157
Sterimol/B4: 5.54035	Sterimol/L: 11.0011

Surface and Volume Properties
Accessible surface: 370.866	Positive charged surface: 242.22	Negative charged surface: 128.646	Volume: 184.125
Hydrophobic surface: 302.401	Hydrophilic surface: 68.465

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.