MMsINC Database Search


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MMsINC code: MMs00007046

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9809 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.72126	SlogP: 2.6446	Reactive groups: 0

Topological Properties
Globularity: 0.0404804	Sterimol/B1: 3.06368	Sterimol/B2: 3.37303	Sterimol/B3: 3.60884
Sterimol/B4: 3.63106	Sterimol/L: 14.2522

Surface and Volume Properties
Accessible surface: 429.998	Positive charged surface: 228.933	Negative charged surface: 201.065	Volume: 220.375
Hydrophobic surface: 365.469	Hydrophilic surface: 64.529

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

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.