MMsINC Database Search


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MMsINC code: MMs00644907

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(C(=CC1=O)CC)c(OC(=O)c1ccccc1)cc(c2)C

InChI:

InChI=1/C19H16O4/c1-3-13-11-17(20)22-15-9-12(2)10-16(18(13)15)23-19(21)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.873 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -6.2046	SlogP: 3.92662	Reactive groups: 0

Topological Properties
Globularity: 0.0469478	Sterimol/B1: 2.10937	Sterimol/B2: 2.92623	Sterimol/B3: 4.06254
Sterimol/B4: 8.13976	Sterimol/L: 14.5972

Surface and Volume Properties
Accessible surface: 522.24	Positive charged surface: 286.643	Negative charged surface: 235.597	Volume: 294.5
Hydrophobic surface: 417.223	Hydrophilic surface: 105.017

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.