MMsINC Database Search


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MMsINC code: MMs02370598

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)c1cc(ccc1)C)CCCCCC

InChI:

InChI=1/C14H20O2/c1-3-4-5-6-10-16-14(15)13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9532 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.31517	SlogP: 3.73212	Reactive groups: 0

Topological Properties
Globularity: 0.0140594	Sterimol/B1: 2.37704	Sterimol/B2: 2.51033	Sterimol/B3: 4.05614
Sterimol/B4: 4.2152	Sterimol/L: 18.22

Surface and Volume Properties
Accessible surface: 508.821	Positive charged surface: 348.084	Negative charged surface: 160.736	Volume: 244.375
Hydrophobic surface: 448.835	Hydrophilic surface: 59.986

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.