MMsINC Database Search


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MMsINC code: MMs01355782

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O(C(=O)C1CCC1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H16O3/c1-10-5-7-11(8-6-10)13(15)9-17-14(16)12-3-2-4-12/h5-8,12H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7457 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.39596	SlogP: 2.52102	Reactive groups: 0

Topological Properties
Globularity: 0.0232582	Sterimol/B1: 3.00263	Sterimol/B2: 3.12287	Sterimol/B3: 3.13209
Sterimol/B4: 4.57907	Sterimol/L: 16.4916

Surface and Volume Properties
Accessible surface: 488.888	Positive charged surface: 171.042	Negative charged surface: 146.88	Volume: 234.625
Hydrophobic surface: 416.231	Hydrophilic surface: 72.657

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.