MMsINC Database Search


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MMsINC code: MMs00448626

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C)c1ccccc1C(O)c1ccccc1

InChI:

InChI=1/C14H14O2/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10,14-15H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.032 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.97418	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.168547	Sterimol/B1: 2.44424	Sterimol/B2: 3.2413	Sterimol/B3: 3.85333
Sterimol/B4: 7.38051	Sterimol/L: 11.4148

Surface and Volume Properties
Accessible surface: 428.795	Positive charged surface: 262.997	Negative charged surface: 165.798	Volume: 220
Hydrophobic surface: 391.006	Hydrophilic surface: 37.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.