MMsINC Database Search


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MMsINC code: MMs01430032

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1c(cccc1C)C(C)C)=O

InChI:

InChI=1/C19H21NO5/c1-11(2)14-6-4-5-12(3)18(14)20-17(23)10-25-19(24)15-8-7-13(21)9-16(15)22/h4-9,11,21-22H,10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.752 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.39052	SlogP: 3.32512	Reactive groups: 0

Topological Properties
Globularity: 0.0982073	Sterimol/B1: 2.42677	Sterimol/B2: 3.32642	Sterimol/B3: 5.03316
Sterimol/B4: 7.91112	Sterimol/L: 16.9869

Surface and Volume Properties
Accessible surface: 613.884	Positive charged surface: 382.173	Negative charged surface: 231.711	Volume: 328.25
Hydrophobic surface: 416.208	Hydrophilic surface: 197.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.