MMsINC Database Search


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MMsINC code: MMs02327512

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O1C(OCC1CO)(CCC)c1ccccc1

InChI:

InChI=1/C13H18O3/c1-2-8-13(11-6-4-3-5-7-11)15-10-12(9-14)16-13/h3-7,12,14H,2,8-10H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2153 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.69018	SlogP: 2.3587	Reactive groups: 0

Topological Properties
Globularity: 0.274675	Sterimol/B1: 2.05763	Sterimol/B2: 3.6419	Sterimol/B3: 4.0497
Sterimol/B4: 7.44467	Sterimol/L: 11.9638

Surface and Volume Properties
Accessible surface: 454.27	Positive charged surface: 323.145	Negative charged surface: 131.126	Volume: 227.875
Hydrophobic surface: 371.655	Hydrophilic surface: 82.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.