MMsINC Database Search


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MMsINC code: MMs00628122

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O(CC)c1ccc2c(cccc2)c1CO

InChI:

InChI=1/C13H14O2/c1-2-15-13-8-7-10-5-3-4-6-11(10)12(13)9-14/h3-8,14H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.038 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -3.41137	SlogP: 2.9972	Reactive groups: 0

Topological Properties
Globularity: 0.0278599	Sterimol/B1: 2.41879	Sterimol/B2: 2.92071	Sterimol/B3: 4.55023
Sterimol/B4: 5.0468	Sterimol/L: 13.4149

Surface and Volume Properties
Accessible surface: 425.244	Positive charged surface: 269.295	Negative charged surface: 144.878	Volume: 207
Hydrophobic surface: 341.576	Hydrophilic surface: 83.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.