MMsINC Database Search


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MMsINC code: MMs02741977

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

Oc1cc(ccc1)CCc1ccc(O)cc1

InChI:

InChI=1/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.097 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.15228	SlogP: 2.88294	Reactive groups: 0

Topological Properties
Globularity: 0.0258574	Sterimol/B1: 2.43833	Sterimol/B2: 2.70649	Sterimol/B3: 2.82476
Sterimol/B4: 5.31866	Sterimol/L: 14.894

Surface and Volume Properties
Accessible surface: 450.979	Positive charged surface: 266.234	Negative charged surface: 184.746	Volume: 218.25
Hydrophobic surface: 347.248	Hydrophilic surface: 103.731

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.