MMsINC Database Search


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MMsINC code: MMs00720174

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(CCCCOc1c2nc(ccc2ccc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C22H23NO4/c1-16-12-13-17-8-7-11-20(21(17)23-16)27-15-6-5-14-26-19-10-4-3-9-18(19)22(24)25-2/h3-4,7-13H,5-6,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.295 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.96718	SlogP: 4.56782	Reactive groups: 0

Topological Properties
Globularity: 0.00651065	Sterimol/B1: 2.38711	Sterimol/B2: 2.51248	Sterimol/B3: 2.64707
Sterimol/B4: 8.66108	Sterimol/L: 19.9342

Surface and Volume Properties
Accessible surface: 695.741	Positive charged surface: 474.418	Negative charged surface: 215.731	Volume: 361.875
Hydrophobic surface: 640.835	Hydrophilic surface: 54.906

Pharmacophoric Properties
Hydrogen bond donors: 0	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.