MMsINC Database Search


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MMsINC code: MMs02177953

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OC(CCc1ccc(cc1)CCC(O)C)C

InChI:

InChI=1/C14H22O2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h7-12,15-16H,3-6H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3755 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -2.10782	SlogP: 2.31334	Reactive groups: 0

Topological Properties
Globularity: 0.0497596	Sterimol/B1: 2.15742	Sterimol/B2: 3.49773	Sterimol/B3: 3.74081
Sterimol/B4: 3.96512	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 503.875	Positive charged surface: 356.859	Negative charged surface: 147.016	Volume: 248.125
Hydrophobic surface: 374.622	Hydrophilic surface: 129.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.