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MMsINC code: MMs02216712

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)C(CCc1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2678 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.01466	SlogP: 2.33987	Reactive groups: 0

Topological Properties
Globularity: 0.0956269	Sterimol/B1: 2.27178	Sterimol/B2: 2.79498	Sterimol/B3: 3.98418
Sterimol/B4: 4.80656	Sterimol/L: 13.0362

Surface and Volume Properties
Accessible surface: 398.875	Positive charged surface: 241.347	Negative charged surface: 157.528	Volume: 187.125
Hydrophobic surface: 289.061	Hydrophilic surface: 109.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02216713
NCID-ZINC00404934