MMsINC Database Search


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MMsINC code: MMs02571233

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)C(C)C)c2)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9264 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.30555	SlogP: 3.41599	Reactive groups: 0

Topological Properties
Globularity: 0.0704373	Sterimol/B1: 2.516	Sterimol/B2: 3.46223	Sterimol/B3: 4.68437
Sterimol/B4: 7.43464	Sterimol/L: 15.669

Surface and Volume Properties
Accessible surface: 562.203	Positive charged surface: 319.996	Negative charged surface: 242.207	Volume: 295.5
Hydrophobic surface: 428.378	Hydrophilic surface: 133.825

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.