MMsINC Database Search


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MMsINC code: MMs02678268

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)C)CC(C)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6374 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.03721	SlogP: 2.3532	Reactive groups: 0

Topological Properties
Globularity: 0.128315	Sterimol/B1: 2.21534	Sterimol/B2: 2.29865	Sterimol/B3: 4.82531
Sterimol/B4: 4.96834	Sterimol/L: 13.3906

Surface and Volume Properties
Accessible surface: 416.159	Positive charged surface: 254.398	Negative charged surface: 161.761	Volume: 191.25
Hydrophobic surface: 349.442	Hydrophilic surface: 66.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.