MMsINC Database Search


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MMsINC code: MMs01737985

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)C(C)C)cc2)c1ccccc1

InChI:

InChI=1/C19H16O4/c1-12(2)19(21)23-14-8-9-15-17(10-14)22-11-16(18(15)20)13-6-4-3-5-7-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3163 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.01634	SlogP: 3.8642	Reactive groups: 1

Topological Properties
Globularity: 0.0297143	Sterimol/B1: 2.482	Sterimol/B2: 2.85435	Sterimol/B3: 4.22479
Sterimol/B4: 4.73636	Sterimol/L: 18.6308

Surface and Volume Properties
Accessible surface: 568.037	Positive charged surface: 319.897	Negative charged surface: 248.14	Volume: 296.5
Hydrophobic surface: 469.136	Hydrophilic surface: 98.901

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.