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MMsINC code: MMs02369219

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)C(Cc1ccccc1)CC

InChI:

InChI=1/C11H14O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5643 kcal/mol

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

Topological Properties
Globularity: 0.110221	Sterimol/B1: 2.34029	Sterimol/B2: 3.67233	Sterimol/B3: 4.10183
Sterimol/B4: 4.24596	Sterimol/L: 12.3785

Surface and Volume Properties
Accessible surface: 381.336	Positive charged surface: 244.951	Negative charged surface: 136.385	Volume: 185.875
Hydrophobic surface: 295.73	Hydrophilic surface: 85.606

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

MMs02369220
NCID-ZINC01764859