MMsINC Database Search


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MMsINC code: MMs02139665

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C(=O)\C=C\c1ccccc1)C=1C(=O)CCC=1C

InChI:

InChI=1/C15H14O3/c1-11-7-9-13(16)15(11)18-14(17)10-8-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8112 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.01325	SlogP: 2.8799	Reactive groups: 1

Topological Properties
Globularity: 0.0475354	Sterimol/B1: 2.23983	Sterimol/B2: 2.53015	Sterimol/B3: 4.2199
Sterimol/B4: 5.84644	Sterimol/L: 15.7222

Surface and Volume Properties
Accessible surface: 490.551	Positive charged surface: 268.328	Negative charged surface: 222.224	Volume: 240.875
Hydrophobic surface: 415.83	Hydrophilic surface: 74.721

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.