MMsINC Database Search


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MMsINC code: MMs02234741

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O(C(=O)\C=C\c1ccccc1)c1ccc(cc1)\C=C\C(=O)C

InChI:

InChI=1/C19H16O3/c1-15(20)7-8-17-9-12-18(13-10-17)22-19(21)14-11-16-5-3-2-4-6-16/h2-14H,1H3/b8-7+,14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1309 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.82285	SlogP: 3.9076	Reactive groups: 1

Topological Properties
Globularity: 0.0289295	Sterimol/B1: 2.52431	Sterimol/B2: 3.01525	Sterimol/B3: 4.23785
Sterimol/B4: 4.26478	Sterimol/L: 21.0145

Surface and Volume Properties
Accessible surface: 590.848	Positive charged surface: 299.595	Negative charged surface: 291.252	Volume: 296.625
Hydrophobic surface: 510.57	Hydrophilic surface: 80.278

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.