MMsINC Database Search


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MMsINC code: MMs00790539

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(NC(=O)C(Oc2ccccc2)C)cc1OC

InChI:

InChI=1/C18H21NO5/c1-12(24-14-8-6-5-7-9-14)18(20)19-13-10-15(21-2)17(23-4)16(11-13)22-3/h5-12H,1-4H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.818 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.91004	SlogP: 3.1184	Reactive groups: 0

Topological Properties
Globularity: 0.047814	Sterimol/B1: 1.97192	Sterimol/B2: 5.23494	Sterimol/B3: 5.5949
Sterimol/B4: 6.02368	Sterimol/L: 18.3883

Surface and Volume Properties
Accessible surface: 617.921	Positive charged surface: 451.986	Negative charged surface: 165.935	Volume: 318.875
Hydrophobic surface: 533.844	Hydrophilic surface: 84.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.