MMsINC Database Search


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MMsINC code: MMs02705323

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

o1c(ccc1C=O)-c1ccc(cc1)\C=C\C(OC)=O

InChI:

InChI=1/C15H12O4/c1-18-15(17)9-4-11-2-5-12(6-3-11)14-8-7-13(10-16)19-14/h2-10H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8493 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -4.42529	SlogP: 2.9453	Reactive groups: 1

Topological Properties
Globularity: 0.00252543	Sterimol/B1: 2.37448	Sterimol/B2: 2.37464	Sterimol/B3: 3.38655
Sterimol/B4: 4.6782	Sterimol/L: 18.1151

Surface and Volume Properties
Accessible surface: 504.517	Positive charged surface: 299.115	Negative charged surface: 205.402	Volume: 245.25
Hydrophobic surface: 384.293	Hydrophilic surface: 120.224

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.