MMsINC Database Search


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MMsINC code: MMs02133517

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1CCC(O)(CC1)c1ccccc1

InChI:

InChI=1/C11H14O2/c12-11(6-8-13-9-7-11)10-4-2-1-3-5-10/h1-5,12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2769 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -1.85092	SlogP: 1.9961	Reactive groups: 0

Topological Properties
Globularity: 0.145894	Sterimol/B1: 3.1966	Sterimol/B2: 3.24529	Sterimol/B3: 3.47439
Sterimol/B4: 3.74456	Sterimol/L: 11.1916

Surface and Volume Properties
Accessible surface: 370.181	Positive charged surface: 252.569	Negative charged surface: 117.613	Volume: 183.125
Hydrophobic surface: 330.075	Hydrophilic surface: 40.106

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.