MMsINC Database Search


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MMsINC code: MMs02096717

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(C(=O)\C=C\c1ccc(cc1)C(=O)C1CC1)C

InChI:

InChI=1/C14H14O3/c1-17-13(15)9-4-10-2-5-11(6-3-10)14(16)12-7-8-12/h2-6,9,12H,7-8H2,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1546 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -2.8862	SlogP: 2.4655	Reactive groups: 0

Topological Properties
Globularity: 0.01657	Sterimol/B1: 2.46401	Sterimol/B2: 2.73326	Sterimol/B3: 2.93737
Sterimol/B4: 5.50862	Sterimol/L: 16.1413

Surface and Volume Properties
Accessible surface: 478.793	Positive charged surface: 284.414	Negative charged surface: 194.378	Volume: 232.125
Hydrophobic surface: 359.911	Hydrophilic surface: 118.882

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.