MMsINC Database Search


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MMsINC code: MMs02229419

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

Oc1ccc(O)cc1CC=C(C)C

InChI:

InChI=1/C11H14O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7,12-13H,4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5479 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.47994	SlogP: 2.60647	Reactive groups: 0

Topological Properties
Globularity: 0.155958	Sterimol/B1: 2.37068	Sterimol/B2: 3.64848	Sterimol/B3: 4.793
Sterimol/B4: 5.14993	Sterimol/L: 11.5318

Surface and Volume Properties
Accessible surface: 401.696	Positive charged surface: 259.9	Negative charged surface: 141.796	Volume: 188
Hydrophobic surface: 296.602	Hydrophilic surface: 105.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.