MMsINC Database Search


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MMsINC code: MMs01564525

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

Oc1c(cccc1C)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C19H19NO5/c1-11-6-4-9-16(17(11)22)19(24)25-13(3)18(23)20-15-8-5-7-14(10-15)12(2)21/h4-10,13,22H,1-3H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.704 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.20104	SlogP: 3.08722	Reactive groups: 0

Topological Properties
Globularity: 0.0398317	Sterimol/B1: 2.833	Sterimol/B2: 4.59181	Sterimol/B3: 4.68647
Sterimol/B4: 5.97904	Sterimol/L: 17.8291

Surface and Volume Properties
Accessible surface: 619.002	Positive charged surface: 359.868	Negative charged surface: 259.135	Volume: 320.25
Hydrophobic surface: 460.681	Hydrophilic surface: 158.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.