MMsINC Database Search


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MMsINC code: MMs02864865

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)c1ccccc1)C(CCCCC)C

InChI:

InChI=1/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8234 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.16846	SlogP: 3.8122	Reactive groups: 0

Topological Properties
Globularity: 0.08311	Sterimol/B1: 2.39733	Sterimol/B2: 3.36444	Sterimol/B3: 3.62822
Sterimol/B4: 7.51245	Sterimol/L: 14.7081

Surface and Volume Properties
Accessible surface: 501.917	Positive charged surface: 332.834	Negative charged surface: 169.083	Volume: 242.875
Hydrophobic surface: 430.201	Hydrophilic surface: 71.716

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.