MMsINC Database Search


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MMsINC code: MMs02689831

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O(C(CO)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14O2/c1-10(9-14)15-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10,14H,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9677 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -3.43781	SlogP: 2.5994	Reactive groups: 0

Topological Properties
Globularity: 0.0427911	Sterimol/B1: 2.23755	Sterimol/B2: 3.1725	Sterimol/B3: 4.15544
Sterimol/B4: 5.04899	Sterimol/L: 13.6137

Surface and Volume Properties
Accessible surface: 423.289	Positive charged surface: 266.179	Negative charged surface: 146.101	Volume: 207.5
Hydrophobic surface: 353.105	Hydrophilic surface: 70.184

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.