MMsINC Database Search


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MMsINC code: MMs00465630

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O(C)c1cc2c(cc1)c(ccc2)C(O)C

InChI:

InChI=1/C13H14O2/c1-9(14)12-5-3-4-10-8-11(15-2)6-7-13(10)12/h3-9,14H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0161 kcal/mol

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

Topological Properties
Globularity: 0.0530227	Sterimol/B1: 2.11327	Sterimol/B2: 2.43673	Sterimol/B3: 3.76711
Sterimol/B4: 6.87693	Sterimol/L: 12.5774

Surface and Volume Properties
Accessible surface: 413.085	Positive charged surface: 270.942	Negative charged surface: 132.29	Volume: 206
Hydrophobic surface: 337.737	Hydrophilic surface: 75.348

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.