MMsINC Database Search


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MMsINC code: MMs03175713

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

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

InChI:

InChI=1/C11H14O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9412 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.6228	SlogP: 2.6419	Reactive groups: 0

Topological Properties
Globularity: 0.113692	Sterimol/B1: 2.31769	Sterimol/B2: 2.45968	Sterimol/B3: 4.49395
Sterimol/B4: 5.58743	Sterimol/L: 12.3644

Surface and Volume Properties
Accessible surface: 409.405	Positive charged surface: 250.693	Negative charged surface: 158.712	Volume: 191.375
Hydrophobic surface: 339.225	Hydrophilic surface: 70.18

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.