MMsINC Database Search


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MMsINC code: MMs02550343

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C(=O)C(=O)c1ccc(cc1)CCCC)CC

InChI:

InChI=1/C14H18O3/c1-3-5-6-11-7-9-12(10-8-11)13(15)14(16)17-4-2/h7-10H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1525 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -4.44475	SlogP: 2.77497	Reactive groups: 0

Topological Properties
Globularity: 0.0343611	Sterimol/B1: 2.25028	Sterimol/B2: 2.41298	Sterimol/B3: 4.38379
Sterimol/B4: 5.25848	Sterimol/L: 17.8928

Surface and Volume Properties
Accessible surface: 508.197	Positive charged surface: 334.647	Negative charged surface: 173.55	Volume: 242
Hydrophobic surface: 384.246	Hydrophilic surface: 123.951

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.