MMsINC Database Search


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MMsINC code: MMs03175632

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C(CO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14O2/c15-11-14(12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9308 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.00062	SlogP: 2.8945	Reactive groups: 0

Topological Properties
Globularity: 0.140937	Sterimol/B1: 2.88354	Sterimol/B2: 3.36245	Sterimol/B3: 4.45464
Sterimol/B4: 5.26211	Sterimol/L: 13.9132

Surface and Volume Properties
Accessible surface: 451.85	Positive charged surface: 270.546	Negative charged surface: 181.304	Volume: 219.875
Hydrophobic surface: 409.378	Hydrophilic surface: 42.472

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.