MMsINC Database Search


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MMsINC code: MMs02672762

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C

InChI:

InChI=1/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2173 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.22322	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.26195	Sterimol/B1: 2.16654	Sterimol/B2: 3.05053	Sterimol/B3: 4.63968
Sterimol/B4: 7.85247	Sterimol/L: 11.87

Surface and Volume Properties
Accessible surface: 450.273	Positive charged surface: 314.894	Negative charged surface: 135.378	Volume: 235.125
Hydrophobic surface: 401.452	Hydrophilic surface: 48.821

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.