MMsINC Database Search


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MMsINC code: MMs02486342

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC1CCCCc2c1cc(O)cc2

InChI:

InChI=1/C11H14O2/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7,11-13H,1-4H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0755 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.21003	SlogP: 2.24747	Reactive groups: 0

Topological Properties
Globularity: 0.170612	Sterimol/B1: 2.89721	Sterimol/B2: 3.10456	Sterimol/B3: 3.98143
Sterimol/B4: 5.06518	Sterimol/L: 10.7458

Surface and Volume Properties
Accessible surface: 367.359	Positive charged surface: 256.071	Negative charged surface: 111.288	Volume: 179
Hydrophobic surface: 277.778	Hydrophilic surface: 89.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.