MMsINC Database Search


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MMsINC code: MMs02231131

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)C(CC)CC)CCc1ccccc1

InChI:

InChI=1/C14H20O2/c1-3-13(4-2)14(15)16-11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4397 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.26942	SlogP: 3.20847	Reactive groups: 0

Topological Properties
Globularity: 0.0589912	Sterimol/B1: 2.55663	Sterimol/B2: 2.91108	Sterimol/B3: 3.79486
Sterimol/B4: 6.251	Sterimol/L: 15.1537

Surface and Volume Properties
Accessible surface: 493.422	Positive charged surface: 329.289	Negative charged surface: 164.133	Volume: 243.375
Hydrophobic surface: 426.889	Hydrophilic surface: 66.533

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