MMsINC Database Search


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MMsINC code: MMs03246881

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CC(=O)CCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0943 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -1.77582	SlogP: 1.83467	Reactive groups: 1

Topological Properties
Globularity: 0.0559265	Sterimol/B1: 2.42394	Sterimol/B2: 3.61861	Sterimol/B3: 3.619
Sterimol/B4: 3.80038	Sterimol/L: 14.7632

Surface and Volume Properties
Accessible surface: 421.736	Positive charged surface: 288.628	Negative charged surface: 133.107	Volume: 189.5
Hydrophobic surface: 378.888	Hydrophilic surface: 42.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.