MMsINC Database Search


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MMsINC code: MMs00683254

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C(=O)c1ccc(OC)cc1)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H23NO5/c1-5-23-14(3)20(22(25)27-6-2)18-13-17(11-12-19(18)23)28-21(24)15-7-9-16(26-4)10-8-15/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9197 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.08277	SlogP: 4.64052	Reactive groups: 0

Topological Properties
Globularity: 0.0606349	Sterimol/B1: 2.16125	Sterimol/B2: 2.42038	Sterimol/B3: 5.47187
Sterimol/B4: 10.4032	Sterimol/L: 18.6371

Surface and Volume Properties
Accessible surface: 695.802	Positive charged surface: 443.448	Negative charged surface: 246.897	Volume: 371.375
Hydrophobic surface: 572.617	Hydrophilic surface: 123.185

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.