MMsINC Database Search


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MMsINC code: MMs00624321

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccc(cc2)C(C)C)=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0973 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -6.42545	SlogP: 3.9269	Reactive groups: 0

Topological Properties
Globularity: 0.0521221	Sterimol/B1: 2.41208	Sterimol/B2: 3.58444	Sterimol/B3: 4.92527
Sterimol/B4: 6.58398	Sterimol/L: 16.5387

Surface and Volume Properties
Accessible surface: 557.132	Positive charged surface: 309.302	Negative charged surface: 247.83	Volume: 293.875
Hydrophobic surface: 426.447	Hydrophilic surface: 130.685

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.