MMsINC Database Search


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MMsINC code: MMs02464343

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O=Cc1ccccc1\C=C\C(=O)\C=C/c1ccccc1C=O

InChI:

InChI=1/C19H14O3/c20-13-17-7-3-1-5-15(17)9-11-19(22)12-10-16-6-2-4-8-18(16)14-21/h1-14H/b11-9-,12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.957 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -4.48155	SlogP: 3.6073	Reactive groups: 1

Topological Properties
Globularity: 0.0420529	Sterimol/B1: 2.14875	Sterimol/B2: 3.3378	Sterimol/B3: 5.04189
Sterimol/B4: 6.19034	Sterimol/L: 16.2233

Surface and Volume Properties
Accessible surface: 536.368	Positive charged surface: 284.58	Negative charged surface: 251.788	Volume: 286
Hydrophobic surface: 402.838	Hydrophilic surface: 133.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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.