MMsINC Database Search


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MMsINC code: MMs00281794

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(CC(=O)n1cc(c2c1cccc2)C(OC)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H17NO4/c1-13-6-5-7-14(10-13)24-12-18(21)20-11-16(19(22)23-2)15-8-3-4-9-17(15)20/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5467 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.65647	SlogP: 3.45552	Reactive groups: 0

Topological Properties
Globularity: 0.00614606	Sterimol/B1: 2.37924	Sterimol/B2: 2.51236	Sterimol/B3: 5.31644
Sterimol/B4: 7.36281	Sterimol/L: 16.8971

Surface and Volume Properties
Accessible surface: 590.251	Positive charged surface: 345.541	Negative charged surface: 238.851	Volume: 310.375
Hydrophobic surface: 501.765	Hydrophilic surface: 88.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.