MMsINC Database Search


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MMsINC code: MMs00013444

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O(C)c1cc2c(cc(cc2)C(O)C)cc1

InChI:

InChI=1/C13H14O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-9,14H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4462 kcal/mol

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

Topological Properties
Globularity: 0.0388527	Sterimol/B1: 2.13044	Sterimol/B2: 3.43455	Sterimol/B3: 4.01524
Sterimol/B4: 4.86524	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 424.899	Positive charged surface: 276.537	Negative charged surface: 138.105	Volume: 208
Hydrophobic surface: 347.159	Hydrophilic surface: 77.74

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.