MMsINC Database Search


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MMsINC code: MMs03481110

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C/C(O)=O

InChI:

InChI=1/C15H14O3/c1-2-18-14-9-7-11(8-10-15(16)17)12-5-3-4-6-13(12)14/h3-10H,2H2,1H3,(H,16,17)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2644 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.11557	SlogP: 3.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0616315	Sterimol/B1: 2.98818	Sterimol/B2: 2.99382	Sterimol/B3: 3.87708
Sterimol/B4: 6.99334	Sterimol/L: 13.0082

Surface and Volume Properties
Accessible surface: 462.225	Positive charged surface: 279.698	Negative charged surface: 172.83	Volume: 236
Hydrophobic surface: 357.243	Hydrophilic surface: 104.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.