MMsINC Database Search


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MMsINC code: MMs02327752

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

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

InChI:

InChI=1/C14H18O3/c1-3-8-12(14(16)17-4-2)13(15)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1306 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.5393	SlogP: 2.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0973687	Sterimol/B1: 2.02726	Sterimol/B2: 2.746	Sterimol/B3: 4.41904
Sterimol/B4: 7.12711	Sterimol/L: 14.8486

Surface and Volume Properties
Accessible surface: 483.483	Positive charged surface: 313.496	Negative charged surface: 169.987	Volume: 242.25
Hydrophobic surface: 381.949	Hydrophilic surface: 101.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.