MMsINC Database Search


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MMsINC code: MMs01074953

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)c1c2c3c(CCc3ccc2C(OC)=O)cc1)C

InChI:

InChI=1/C16H14O4/c1-19-15(17)11-7-5-9-3-4-10-6-8-12(16(18)20-2)14(11)13(9)10/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.101 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.87202	SlogP: 2.51154	Reactive groups: 0

Topological Properties
Globularity: 0.0472472	Sterimol/B1: 2.28764	Sterimol/B2: 2.74716	Sterimol/B3: 3.59617
Sterimol/B4: 6.87961	Sterimol/L: 11.7936

Surface and Volume Properties
Accessible surface: 468.547	Positive charged surface: 322.595	Negative charged surface: 135.571	Volume: 250.75
Hydrophobic surface: 421.183	Hydrophilic surface: 47.364

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.